Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC

Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-p...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Xu, Qiang [verfasserIn] Zhou, Yanchun [verfasserIn] Zhang, Haiming [verfasserIn] Jiang, Anna [verfasserIn] Tao, Quanzheng [verfasserIn] Lu, Jun [verfasserIn] Rosén, Johanna [verfasserIn] Niu, Yunhui [verfasserIn] Grasso, Salvatore [verfasserIn] Hu, Chunfeng [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	V SnC new MAX phase compound crystal structure first-principles calculations

Übergeordnetes Werk:	Enthalten in: Journal of Advanced Ceramics - Berlin : SpringerOpen, 2012, 9(2020), 4 vom: 27. Juli, Seite 481-492
Übergeordnetes Werk:	volume:9 ; year:2020 ; number:4 ; day:27 ; month:07 ; pages:481-492

Links:	Volltext

DOI / URN:	10.1007/s40145-020-0391-8

Katalog-ID:	SPR04051501X

Internformat


LEADER	01000caa a22002652 4500
001	SPR04051501X
003	DE-627
005	20230519075355.0
007	cr uuu---uuuuu
008	201007s2020 xx \|\|\|\|\|o 00\| \|\|eng c
024	7		\|a 10.1007/s40145-020-0391-8 \|2 doi
035			\|a (DE-627)SPR04051501X
035			\|a (SPR)s40145-020-0391-8-e
040			\|a DE-627 \|b ger \|c DE-627 \|e rakwb
041			\|a eng
082	0	4	\|a 660 \|q ASE
100	1		\|a Xu, Qiang \|e verfasserin \|4 aut
245	1	0	\|a Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC
264		1	\|c 2020
336			\|a Text \|b txt \|2 rdacontent
337			\|a Computermedien \|b c \|2 rdamedia
338			\|a Online-Ressource \|b cr \|2 rdacarrier
520			\|a Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.
650		4	\|a V \|7 (dpeaa)DE-He213
650		4	\|a SnC \|7 (dpeaa)DE-He213
650		4	\|a new MAX phase compound \|7 (dpeaa)DE-He213
650		4	\|a crystal structure \|7 (dpeaa)DE-He213
650		4	\|a first-principles calculations \|7 (dpeaa)DE-He213
700	1		\|a Zhou, Yanchun \|e verfasserin \|4 aut
700	1		\|a Zhang, Haiming \|e verfasserin \|4 aut
700	1		\|a Jiang, Anna \|e verfasserin \|4 aut
700	1		\|a Tao, Quanzheng \|e verfasserin \|4 aut
700	1		\|a Lu, Jun \|e verfasserin \|4 aut
700	1		\|a Rosén, Johanna \|e verfasserin \|4 aut
700	1		\|a Niu, Yunhui \|e verfasserin \|4 aut
700	1		\|a Grasso, Salvatore \|e verfasserin \|4 aut
700	1		\|a Hu, Chunfeng \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Journal of Advanced Ceramics \|d Berlin : SpringerOpen, 2012 \|g 9(2020), 4 vom: 27. Juli, Seite 481-492 \|w (DE-627)726491497 \|w (DE-600)2682430-9 \|x 2227-8508 \|7 nnns
773	1	8	\|g volume:9 \|g year:2020 \|g number:4 \|g day:27 \|g month:07 \|g pages:481-492
856	4	0	\|u https://dx.doi.org/10.1007/s40145-020-0391-8 \|z kostenfrei \|3 Volltext
912			\|a GBV_USEFLAG_A
912			\|a SYSFLAG_A
912			\|a GBV_SPRINGER
912			\|a SSG-OLC-PHA
912			\|a GBV_ILN_20
912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_31
912			\|a GBV_ILN_39
912			\|a GBV_ILN_40
912			\|a GBV_ILN_60
912			\|a GBV_ILN_62
912			\|a GBV_ILN_63
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_95
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_151
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_213
912			\|a GBV_ILN_230
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_602
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_4012
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4249
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4367
912			\|a GBV_ILN_4700
951			\|a AR
952			\|d 9 \|j 2020 \|e 4 \|b 27 \|c 07 \|h 481-492

Indexfelder

author_variant	q x qx y z yz h z hz a j aj q t qt j l jl j r jr y n yn s g sg c h ch
matchkey_str	article:22278508:2020----::hoeiapeitosnhssncytltutrdtriainfe
hierarchy_sort_str	2020
publishDate	2020
allfields	10.1007/s40145-020-0391-8 doi (DE-627)SPR04051501X (SPR)s40145-020-0391-8-e DE-627 ger DE-627 rakwb eng 660 ASE Xu, Qiang verfasserin aut Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond. V (dpeaa)DE-He213 SnC (dpeaa)DE-He213 new MAX phase compound (dpeaa)DE-He213 crystal structure (dpeaa)DE-He213 first-principles calculations (dpeaa)DE-He213 Zhou, Yanchun verfasserin aut Zhang, Haiming verfasserin aut Jiang, Anna verfasserin aut Tao, Quanzheng verfasserin aut Lu, Jun verfasserin aut Rosén, Johanna verfasserin aut Niu, Yunhui verfasserin aut Grasso, Salvatore verfasserin aut Hu, Chunfeng verfasserin aut Enthalten in Journal of Advanced Ceramics Berlin : SpringerOpen, 2012 9(2020), 4 vom: 27. Juli, Seite 481-492 (DE-627)726491497 (DE-600)2682430-9 2227-8508 nnns volume:9 year:2020 number:4 day:27 month:07 pages:481-492 https://dx.doi.org/10.1007/s40145-020-0391-8 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 9 2020 4 27 07 481-492
spelling	10.1007/s40145-020-0391-8 doi (DE-627)SPR04051501X (SPR)s40145-020-0391-8-e DE-627 ger DE-627 rakwb eng 660 ASE Xu, Qiang verfasserin aut Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond. V (dpeaa)DE-He213 SnC (dpeaa)DE-He213 new MAX phase compound (dpeaa)DE-He213 crystal structure (dpeaa)DE-He213 first-principles calculations (dpeaa)DE-He213 Zhou, Yanchun verfasserin aut Zhang, Haiming verfasserin aut Jiang, Anna verfasserin aut Tao, Quanzheng verfasserin aut Lu, Jun verfasserin aut Rosén, Johanna verfasserin aut Niu, Yunhui verfasserin aut Grasso, Salvatore verfasserin aut Hu, Chunfeng verfasserin aut Enthalten in Journal of Advanced Ceramics Berlin : SpringerOpen, 2012 9(2020), 4 vom: 27. Juli, Seite 481-492 (DE-627)726491497 (DE-600)2682430-9 2227-8508 nnns volume:9 year:2020 number:4 day:27 month:07 pages:481-492 https://dx.doi.org/10.1007/s40145-020-0391-8 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 9 2020 4 27 07 481-492
allfields_unstemmed	10.1007/s40145-020-0391-8 doi (DE-627)SPR04051501X (SPR)s40145-020-0391-8-e DE-627 ger DE-627 rakwb eng 660 ASE Xu, Qiang verfasserin aut Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond. V (dpeaa)DE-He213 SnC (dpeaa)DE-He213 new MAX phase compound (dpeaa)DE-He213 crystal structure (dpeaa)DE-He213 first-principles calculations (dpeaa)DE-He213 Zhou, Yanchun verfasserin aut Zhang, Haiming verfasserin aut Jiang, Anna verfasserin aut Tao, Quanzheng verfasserin aut Lu, Jun verfasserin aut Rosén, Johanna verfasserin aut Niu, Yunhui verfasserin aut Grasso, Salvatore verfasserin aut Hu, Chunfeng verfasserin aut Enthalten in Journal of Advanced Ceramics Berlin : SpringerOpen, 2012 9(2020), 4 vom: 27. Juli, Seite 481-492 (DE-627)726491497 (DE-600)2682430-9 2227-8508 nnns volume:9 year:2020 number:4 day:27 month:07 pages:481-492 https://dx.doi.org/10.1007/s40145-020-0391-8 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 9 2020 4 27 07 481-492
allfieldsGer	10.1007/s40145-020-0391-8 doi (DE-627)SPR04051501X (SPR)s40145-020-0391-8-e DE-627 ger DE-627 rakwb eng 660 ASE Xu, Qiang verfasserin aut Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond. V (dpeaa)DE-He213 SnC (dpeaa)DE-He213 new MAX phase compound (dpeaa)DE-He213 crystal structure (dpeaa)DE-He213 first-principles calculations (dpeaa)DE-He213 Zhou, Yanchun verfasserin aut Zhang, Haiming verfasserin aut Jiang, Anna verfasserin aut Tao, Quanzheng verfasserin aut Lu, Jun verfasserin aut Rosén, Johanna verfasserin aut Niu, Yunhui verfasserin aut Grasso, Salvatore verfasserin aut Hu, Chunfeng verfasserin aut Enthalten in Journal of Advanced Ceramics Berlin : SpringerOpen, 2012 9(2020), 4 vom: 27. Juli, Seite 481-492 (DE-627)726491497 (DE-600)2682430-9 2227-8508 nnns volume:9 year:2020 number:4 day:27 month:07 pages:481-492 https://dx.doi.org/10.1007/s40145-020-0391-8 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 9 2020 4 27 07 481-492
allfieldsSound	10.1007/s40145-020-0391-8 doi (DE-627)SPR04051501X (SPR)s40145-020-0391-8-e DE-627 ger DE-627 rakwb eng 660 ASE Xu, Qiang verfasserin aut Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond. V (dpeaa)DE-He213 SnC (dpeaa)DE-He213 new MAX phase compound (dpeaa)DE-He213 crystal structure (dpeaa)DE-He213 first-principles calculations (dpeaa)DE-He213 Zhou, Yanchun verfasserin aut Zhang, Haiming verfasserin aut Jiang, Anna verfasserin aut Tao, Quanzheng verfasserin aut Lu, Jun verfasserin aut Rosén, Johanna verfasserin aut Niu, Yunhui verfasserin aut Grasso, Salvatore verfasserin aut Hu, Chunfeng verfasserin aut Enthalten in Journal of Advanced Ceramics Berlin : SpringerOpen, 2012 9(2020), 4 vom: 27. Juli, Seite 481-492 (DE-627)726491497 (DE-600)2682430-9 2227-8508 nnns volume:9 year:2020 number:4 day:27 month:07 pages:481-492 https://dx.doi.org/10.1007/s40145-020-0391-8 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 9 2020 4 27 07 481-492
language	English
source	Enthalten in Journal of Advanced Ceramics 9(2020), 4 vom: 27. Juli, Seite 481-492 volume:9 year:2020 number:4 day:27 month:07 pages:481-492
sourceStr	Enthalten in Journal of Advanced Ceramics 9(2020), 4 vom: 27. Juli, Seite 481-492 volume:9 year:2020 number:4 day:27 month:07 pages:481-492
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	V SnC new MAX phase compound crystal structure first-principles calculations
dewey-raw	660
isfreeaccess_bool	true
container_title	Journal of Advanced Ceramics
authorswithroles_txt_mv	Xu, Qiang @@aut@@ Zhou, Yanchun @@aut@@ Zhang, Haiming @@aut@@ Jiang, Anna @@aut@@ Tao, Quanzheng @@aut@@ Lu, Jun @@aut@@ Rosén, Johanna @@aut@@ Niu, Yunhui @@aut@@ Grasso, Salvatore @@aut@@ Hu, Chunfeng @@aut@@
publishDateDaySort_date	2020-07-27T00:00:00Z
hierarchy_top_id	726491497
dewey-sort	3660
id	SPR04051501X
language_de	englisch
fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR04051501X</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519075355.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201007s2020 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s40145-020-0391-8</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR04051501X</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s40145-020-0391-8-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">660</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Xu, Qiang</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2020</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">V</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">SnC</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">new MAX phase compound</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">crystal structure</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">first-principles calculations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhou, Yanchun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Haiming</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Jiang, Anna</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Tao, Quanzheng</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Lu, Jun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Rosén, Johanna</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Niu, Yunhui</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Grasso, Salvatore</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Hu, Chunfeng</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of Advanced Ceramics</subfield><subfield code="d">Berlin : SpringerOpen, 2012</subfield><subfield code="g">9(2020), 4 vom: 27. Juli, Seite 481-492</subfield><subfield code="w">(DE-627)726491497</subfield><subfield code="w">(DE-600)2682430-9</subfield><subfield code="x">2227-8508</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:9</subfield><subfield code="g">year:2020</subfield><subfield code="g">number:4</subfield><subfield code="g">day:27</subfield><subfield code="g">month:07</subfield><subfield code="g">pages:481-492</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://dx.doi.org/10.1007/s40145-020-0391-8</subfield><subfield code="z">kostenfrei</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_SPRINGER</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_39</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4012</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4367</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">9</subfield><subfield code="j">2020</subfield><subfield code="e">4</subfield><subfield code="b">27</subfield><subfield code="c">07</subfield><subfield code="h">481-492</subfield></datafield></record></collection>
author	Xu, Qiang
spellingShingle	Xu, Qiang ddc 660 misc V misc SnC misc new MAX phase compound misc crystal structure misc first-principles calculations Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC
authorStr	Xu, Qiang
ppnlink_with_tag_str_mv	@@773@@(DE-627)726491497
format	electronic Article
dewey-ones	660 - Chemical engineering
delete_txt_mv	keep
author_role	aut aut aut aut aut aut aut aut aut aut
collection	springer
remote_str	true
illustrated	Not Illustrated
issn	2227-8508
topic_title	660 ASE Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC V (dpeaa)DE-He213 SnC (dpeaa)DE-He213 new MAX phase compound (dpeaa)DE-He213 crystal structure (dpeaa)DE-He213 first-principles calculations (dpeaa)DE-He213
topic	ddc 660 misc V misc SnC misc new MAX phase compound misc crystal structure misc first-principles calculations
topic_unstemmed	ddc 660 misc V misc SnC misc new MAX phase compound misc crystal structure misc first-principles calculations
topic_browse	ddc 660 misc V misc SnC misc new MAX phase compound misc crystal structure misc first-principles calculations
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
format_main_str_mv	Text Zeitschrift/Artikel
carriertype_str_mv	cr
hierarchy_parent_title	Journal of Advanced Ceramics
hierarchy_parent_id	726491497
dewey-tens	660 - Chemical engineering
hierarchy_top_title	Journal of Advanced Ceramics
isfreeaccess_txt	true
familylinks_str_mv	(DE-627)726491497 (DE-600)2682430-9
title	Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC
ctrlnum	(DE-627)SPR04051501X (SPR)s40145-020-0391-8-e
title_full	Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC
author_sort	Xu, Qiang
journal	Journal of Advanced Ceramics
journalStr	Journal of Advanced Ceramics
lang_code	eng
isOA_bool	true
dewey-hundreds	600 - Technology
recordtype	marc
publishDateSort	2020
contenttype_str_mv	txt
container_start_page	481
author_browse	Xu, Qiang Zhou, Yanchun Zhang, Haiming Jiang, Anna Tao, Quanzheng Lu, Jun Rosén, Johanna Niu, Yunhui Grasso, Salvatore Hu, Chunfeng
container_volume	9
class	660 ASE
format_se	Elektronische Aufsätze
author-letter	Xu, Qiang
doi_str_mv	10.1007/s40145-020-0391-8
dewey-full	660
author2-role	verfasserin
title_sort	theoretical prediction, synthesis, and crystal structure determination of new max phase compound $ v_{2} $snc
title_auth	Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC
abstract	Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.
abstractGer	Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.
abstract_unstemmed	Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.
collection_details	GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700
container_issue	4
title_short	Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC
url	https://dx.doi.org/10.1007/s40145-020-0391-8
remote_bool	true
author2	Zhou, Yanchun Zhang, Haiming Jiang, Anna Tao, Quanzheng Lu, Jun Rosén, Johanna Niu, Yunhui Grasso, Salvatore Hu, Chunfeng
author2Str	Zhou, Yanchun Zhang, Haiming Jiang, Anna Tao, Quanzheng Lu, Jun Rosén, Johanna Niu, Yunhui Grasso, Salvatore Hu, Chunfeng
ppnlink	726491497
mediatype_str_mv	c
isOA_txt	true
hochschulschrift_bool	false
doi_str	10.1007/s40145-020-0391-8
up_date	2024-07-03T16:30:40.131Z
_version_	1803576137621700608
fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR04051501X</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519075355.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201007s2020 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s40145-020-0391-8</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR04051501X</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s40145-020-0391-8-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">660</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Xu, Qiang</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2020</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract Guided by the theoretical prediction, a new MAX phase $ V_{2} $SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 °C. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of $ V_{2} $C and Sn layers results in a crystal structure of space group $ P6_{3} $/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of $ V_{2} $SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">V</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">SnC</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">new MAX phase compound</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">crystal structure</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">first-principles calculations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhou, Yanchun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Haiming</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Jiang, Anna</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Tao, Quanzheng</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Lu, Jun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Rosén, Johanna</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Niu, Yunhui</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Grasso, Salvatore</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Hu, Chunfeng</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of Advanced Ceramics</subfield><subfield code="d">Berlin : SpringerOpen, 2012</subfield><subfield code="g">9(2020), 4 vom: 27. Juli, Seite 481-492</subfield><subfield code="w">(DE-627)726491497</subfield><subfield code="w">(DE-600)2682430-9</subfield><subfield code="x">2227-8508</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:9</subfield><subfield code="g">year:2020</subfield><subfield code="g">number:4</subfield><subfield code="g">day:27</subfield><subfield code="g">month:07</subfield><subfield code="g">pages:481-492</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://dx.doi.org/10.1007/s40145-020-0391-8</subfield><subfield code="z">kostenfrei</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_SPRINGER</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_39</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4012</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4367</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">9</subfield><subfield code="j">2020</subfield><subfield code="e">4</subfield><subfield code="b">27</subfield><subfield code="c">07</subfield><subfield code="h">481-492</subfield></datafield></record></collection>
score	7.402275

Nicht das Richtige dabei?

Schreiben Sie uns!

Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound $ V_{2} $SnC

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?