Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study
Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth...
Ausführliche Beschreibung
Autor*in: |
Wang, William Yi [verfasserIn] |
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Englisch |
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2018 |
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Anmerkung: |
© Springer Science+Business Media, LLC, part of Springer Nature 2018 |
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Übergeordnetes Werk: |
Enthalten in: Journal of materials science - Springer US, 1966, 53(2018), 10 vom: 21. Feb., Seite 7493-7505 |
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Übergeordnetes Werk: |
volume:53 ; year:2018 ; number:10 ; day:21 ; month:02 ; pages:7493-7505 |
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DOI / URN: |
10.1007/s10853-018-2140-8 |
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Katalog-ID: |
OLC2046434749 |
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10.1007/s10853-018-2140-8 doi (DE-627)OLC2046434749 (DE-He213)s10853-018-2140-8-p DE-627 ger DE-627 rakwb eng 670 VZ Wang, William Yi verfasserin (orcid)0000-0002-8814-525X aut Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. Zhang, Ying (orcid)0000-0001-8635-1095 aut Li, Jinshan (orcid)0000-0002-6894-9760 aut Zou, Chengxiong (orcid)0000-0002-1225-2438 aut Tang, Bin (orcid)0000-0002-3355-5999 aut Wang, Hao (orcid)0000-0003-4563-1132 aut Lin, Deye (orcid)0000-0002-1944-7342 aut Wang, Jun (orcid)0000-0001-8101-2967 aut Kou, Hongchao (orcid)0000-0003-4960-9477 aut Xu, Dongsheng (orcid)0000-0002-9204-6385 aut Enthalten in Journal of materials science Springer US, 1966 53(2018), 10 vom: 21. Feb., Seite 7493-7505 (DE-627)129546372 (DE-600)218324-9 (DE-576)014996774 0022-2461 nnns volume:53 year:2018 number:10 day:21 month:02 pages:7493-7505 https://doi.org/10.1007/s10853-018-2140-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC GBV_ILN_70 GBV_ILN_2004 AR 53 2018 10 21 02 7493-7505 |
spelling |
10.1007/s10853-018-2140-8 doi (DE-627)OLC2046434749 (DE-He213)s10853-018-2140-8-p DE-627 ger DE-627 rakwb eng 670 VZ Wang, William Yi verfasserin (orcid)0000-0002-8814-525X aut Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. Zhang, Ying (orcid)0000-0001-8635-1095 aut Li, Jinshan (orcid)0000-0002-6894-9760 aut Zou, Chengxiong (orcid)0000-0002-1225-2438 aut Tang, Bin (orcid)0000-0002-3355-5999 aut Wang, Hao (orcid)0000-0003-4563-1132 aut Lin, Deye (orcid)0000-0002-1944-7342 aut Wang, Jun (orcid)0000-0001-8101-2967 aut Kou, Hongchao (orcid)0000-0003-4960-9477 aut Xu, Dongsheng (orcid)0000-0002-9204-6385 aut Enthalten in Journal of materials science Springer US, 1966 53(2018), 10 vom: 21. Feb., Seite 7493-7505 (DE-627)129546372 (DE-600)218324-9 (DE-576)014996774 0022-2461 nnns volume:53 year:2018 number:10 day:21 month:02 pages:7493-7505 https://doi.org/10.1007/s10853-018-2140-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC GBV_ILN_70 GBV_ILN_2004 AR 53 2018 10 21 02 7493-7505 |
allfields_unstemmed |
10.1007/s10853-018-2140-8 doi (DE-627)OLC2046434749 (DE-He213)s10853-018-2140-8-p DE-627 ger DE-627 rakwb eng 670 VZ Wang, William Yi verfasserin (orcid)0000-0002-8814-525X aut Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. Zhang, Ying (orcid)0000-0001-8635-1095 aut Li, Jinshan (orcid)0000-0002-6894-9760 aut Zou, Chengxiong (orcid)0000-0002-1225-2438 aut Tang, Bin (orcid)0000-0002-3355-5999 aut Wang, Hao (orcid)0000-0003-4563-1132 aut Lin, Deye (orcid)0000-0002-1944-7342 aut Wang, Jun (orcid)0000-0001-8101-2967 aut Kou, Hongchao (orcid)0000-0003-4960-9477 aut Xu, Dongsheng (orcid)0000-0002-9204-6385 aut Enthalten in Journal of materials science Springer US, 1966 53(2018), 10 vom: 21. Feb., Seite 7493-7505 (DE-627)129546372 (DE-600)218324-9 (DE-576)014996774 0022-2461 nnns volume:53 year:2018 number:10 day:21 month:02 pages:7493-7505 https://doi.org/10.1007/s10853-018-2140-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC GBV_ILN_70 GBV_ILN_2004 AR 53 2018 10 21 02 7493-7505 |
allfieldsGer |
10.1007/s10853-018-2140-8 doi (DE-627)OLC2046434749 (DE-He213)s10853-018-2140-8-p DE-627 ger DE-627 rakwb eng 670 VZ Wang, William Yi verfasserin (orcid)0000-0002-8814-525X aut Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. Zhang, Ying (orcid)0000-0001-8635-1095 aut Li, Jinshan (orcid)0000-0002-6894-9760 aut Zou, Chengxiong (orcid)0000-0002-1225-2438 aut Tang, Bin (orcid)0000-0002-3355-5999 aut Wang, Hao (orcid)0000-0003-4563-1132 aut Lin, Deye (orcid)0000-0002-1944-7342 aut Wang, Jun (orcid)0000-0001-8101-2967 aut Kou, Hongchao (orcid)0000-0003-4960-9477 aut Xu, Dongsheng (orcid)0000-0002-9204-6385 aut Enthalten in Journal of materials science Springer US, 1966 53(2018), 10 vom: 21. Feb., Seite 7493-7505 (DE-627)129546372 (DE-600)218324-9 (DE-576)014996774 0022-2461 nnns volume:53 year:2018 number:10 day:21 month:02 pages:7493-7505 https://doi.org/10.1007/s10853-018-2140-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC GBV_ILN_70 GBV_ILN_2004 AR 53 2018 10 21 02 7493-7505 |
allfieldsSound |
10.1007/s10853-018-2140-8 doi (DE-627)OLC2046434749 (DE-He213)s10853-018-2140-8-p DE-627 ger DE-627 rakwb eng 670 VZ Wang, William Yi verfasserin (orcid)0000-0002-8814-525X aut Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. Zhang, Ying (orcid)0000-0001-8635-1095 aut Li, Jinshan (orcid)0000-0002-6894-9760 aut Zou, Chengxiong (orcid)0000-0002-1225-2438 aut Tang, Bin (orcid)0000-0002-3355-5999 aut Wang, Hao (orcid)0000-0003-4563-1132 aut Lin, Deye (orcid)0000-0002-1944-7342 aut Wang, Jun (orcid)0000-0001-8101-2967 aut Kou, Hongchao (orcid)0000-0003-4960-9477 aut Xu, Dongsheng (orcid)0000-0002-9204-6385 aut Enthalten in Journal of materials science Springer US, 1966 53(2018), 10 vom: 21. Feb., Seite 7493-7505 (DE-627)129546372 (DE-600)218324-9 (DE-576)014996774 0022-2461 nnns volume:53 year:2018 number:10 day:21 month:02 pages:7493-7505 https://doi.org/10.1007/s10853-018-2140-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC GBV_ILN_70 GBV_ILN_2004 AR 53 2018 10 21 02 7493-7505 |
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Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. 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insight into solid-solution strengthened bulk and stacking faults properties in ti alloys: a comprehensive first-principles study |
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Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study |
abstract |
Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. © Springer Science+Business Media, LLC, part of Springer Nature 2018 |
abstractGer |
Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. © Springer Science+Business Media, LLC, part of Springer Nature 2018 |
abstract_unstemmed |
Abstract In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies ($$ \gamma_{\text{SF}} $$), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of $$ \gamma_{\text{I1}} $$ < $$ \gamma_{\text{I2}} $$ < $$ \gamma_{\text{EF}} $$, which is proportional to their corresponding numbers of fault layers. The variation tendencies of $$ \gamma_{\text{SF}} $$ of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys. © Springer Science+Business Media, LLC, part of Springer Nature 2018 |
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Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study |
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