First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach
We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constan...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Zheng, Jian [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2015transfer abstract |
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| Umfang: |
8 |
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| Übergeordnetes Werk: |
Enthalten in: External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs - Dedhia, Kavita ELSEVIER, 2018, official journal of the International Association for Hydrogen Energy, New York, NY [u.a.] |
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| Übergeordnetes Werk: |
volume:40 ; year:2015 ; number:13 ; day:13 ; month:04 ; pages:4597-4604 ; extent:8 |
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| DOI / URN: |
10.1016/j.ijhydene.2015.02.045 |
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| 245 | 1 | 0 | |a First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach |
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| 520 | |a We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. | ||
| 520 | |a We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. | ||
| 650 | 7 | |a Zirconium |2 Elsevier | |
| 650 | 7 | |a Special quasirandom structures |2 Elsevier | |
| 650 | 7 | |a Hydrogen |2 Elsevier | |
| 650 | 7 | |a First-principles calculation |2 Elsevier | |
| 650 | 7 | |a Relative stability |2 Elsevier | |
| 700 | 1 | |a Zhou, Xiaosong |4 oth | |
| 700 | 1 | |a Mao, Li |4 oth | |
| 700 | 1 | |a Zhang, Huijun |4 oth | |
| 700 | 1 | |a Liang, Jianhua |4 oth | |
| 700 | 1 | |a Sheng, Liusi |4 oth | |
| 700 | 1 | |a Peng, Shuming |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier |a Dedhia, Kavita ELSEVIER |t External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs |d 2018 |d official journal of the International Association for Hydrogen Energy |g New York, NY [u.a.] |w (DE-627)ELV000127019 |
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10.1016/j.ijhydene.2015.02.045 doi GBV00000000000190A.pica (DE-627)ELV018557880 (ELSEVIER)S0360-3199(15)00374-2 DE-627 ger DE-627 rakwb eng 660 620 660 DE-600 620 DE-600 610 VZ 44.94 bkl Zheng, Jian verfasserin aut First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. Zirconium Elsevier Special quasirandom structures Elsevier Hydrogen Elsevier First-principles calculation Elsevier Relative stability Elsevier Zhou, Xiaosong oth Mao, Li oth Zhang, Huijun oth Liang, Jianhua oth Sheng, Liusi oth Peng, Shuming oth Enthalten in Elsevier Dedhia, Kavita ELSEVIER External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs 2018 official journal of the International Association for Hydrogen Energy New York, NY [u.a.] (DE-627)ELV000127019 volume:40 year:2015 number:13 day:13 month:04 pages:4597-4604 extent:8 https://doi.org/10.1016/j.ijhydene.2015.02.045 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.94 Hals-Nasen-Ohrenheilkunde VZ AR 40 2015 13 13 0413 4597-4604 8 045F 660 |
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10.1016/j.ijhydene.2015.02.045 doi GBV00000000000190A.pica (DE-627)ELV018557880 (ELSEVIER)S0360-3199(15)00374-2 DE-627 ger DE-627 rakwb eng 660 620 660 DE-600 620 DE-600 610 VZ 44.94 bkl Zheng, Jian verfasserin aut First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. Zirconium Elsevier Special quasirandom structures Elsevier Hydrogen Elsevier First-principles calculation Elsevier Relative stability Elsevier Zhou, Xiaosong oth Mao, Li oth Zhang, Huijun oth Liang, Jianhua oth Sheng, Liusi oth Peng, Shuming oth Enthalten in Elsevier Dedhia, Kavita ELSEVIER External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs 2018 official journal of the International Association for Hydrogen Energy New York, NY [u.a.] (DE-627)ELV000127019 volume:40 year:2015 number:13 day:13 month:04 pages:4597-4604 extent:8 https://doi.org/10.1016/j.ijhydene.2015.02.045 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.94 Hals-Nasen-Ohrenheilkunde VZ AR 40 2015 13 13 0413 4597-4604 8 045F 660 |
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10.1016/j.ijhydene.2015.02.045 doi GBV00000000000190A.pica (DE-627)ELV018557880 (ELSEVIER)S0360-3199(15)00374-2 DE-627 ger DE-627 rakwb eng 660 620 660 DE-600 620 DE-600 610 VZ 44.94 bkl Zheng, Jian verfasserin aut First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. Zirconium Elsevier Special quasirandom structures Elsevier Hydrogen Elsevier First-principles calculation Elsevier Relative stability Elsevier Zhou, Xiaosong oth Mao, Li oth Zhang, Huijun oth Liang, Jianhua oth Sheng, Liusi oth Peng, Shuming oth Enthalten in Elsevier Dedhia, Kavita ELSEVIER External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs 2018 official journal of the International Association for Hydrogen Energy New York, NY [u.a.] (DE-627)ELV000127019 volume:40 year:2015 number:13 day:13 month:04 pages:4597-4604 extent:8 https://doi.org/10.1016/j.ijhydene.2015.02.045 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.94 Hals-Nasen-Ohrenheilkunde VZ AR 40 2015 13 13 0413 4597-4604 8 045F 660 |
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10.1016/j.ijhydene.2015.02.045 doi GBV00000000000190A.pica (DE-627)ELV018557880 (ELSEVIER)S0360-3199(15)00374-2 DE-627 ger DE-627 rakwb eng 660 620 660 DE-600 620 DE-600 610 VZ 44.94 bkl Zheng, Jian verfasserin aut First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. Zirconium Elsevier Special quasirandom structures Elsevier Hydrogen Elsevier First-principles calculation Elsevier Relative stability Elsevier Zhou, Xiaosong oth Mao, Li oth Zhang, Huijun oth Liang, Jianhua oth Sheng, Liusi oth Peng, Shuming oth Enthalten in Elsevier Dedhia, Kavita ELSEVIER External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs 2018 official journal of the International Association for Hydrogen Energy New York, NY [u.a.] (DE-627)ELV000127019 volume:40 year:2015 number:13 day:13 month:04 pages:4597-4604 extent:8 https://doi.org/10.1016/j.ijhydene.2015.02.045 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.94 Hals-Nasen-Ohrenheilkunde VZ AR 40 2015 13 13 0413 4597-4604 8 045F 660 |
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10.1016/j.ijhydene.2015.02.045 doi GBV00000000000190A.pica (DE-627)ELV018557880 (ELSEVIER)S0360-3199(15)00374-2 DE-627 ger DE-627 rakwb eng 660 620 660 DE-600 620 DE-600 610 VZ 44.94 bkl Zheng, Jian verfasserin aut First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. Zirconium Elsevier Special quasirandom structures Elsevier Hydrogen Elsevier First-principles calculation Elsevier Relative stability Elsevier Zhou, Xiaosong oth Mao, Li oth Zhang, Huijun oth Liang, Jianhua oth Sheng, Liusi oth Peng, Shuming oth Enthalten in Elsevier Dedhia, Kavita ELSEVIER External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs 2018 official journal of the International Association for Hydrogen Energy New York, NY [u.a.] (DE-627)ELV000127019 volume:40 year:2015 number:13 day:13 month:04 pages:4597-4604 extent:8 https://doi.org/10.1016/j.ijhydene.2015.02.045 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.94 Hals-Nasen-Ohrenheilkunde VZ AR 40 2015 13 13 0413 4597-4604 8 045F 660 |
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Enthalten in External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs New York, NY [u.a.] volume:40 year:2015 number:13 day:13 month:04 pages:4597-4604 extent:8 |
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Enthalten in External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs New York, NY [u.a.] volume:40 year:2015 number:13 day:13 month:04 pages:4597-4604 extent:8 |
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External auditory canal: Inferior, posterior-inferior, and anterior canal wall overhangs |
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first-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach |
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First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach |
| abstract |
We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. |
| abstractGer |
We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. |
| abstract_unstemmed |
We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zirconium hydrides by using first-principles calculations combined with the special quasirandom structures (SQS) method. The formation energy, density of states (DOS) and elastic constants are calculated to judge the relative stability of these phases. For the ordered phases, the relative stability of different configurations of the γ and δ phase is especially concerned. It is found that the ζ-Zr2H, “diamond-like” γ-ZrH, [111] configurations of the δ-ZrH1.5 and fcc-ZrH2 phase are not stable. For the disordered phases, the SQS method, which is a well-proven method to mimic the random alloys, is used to construct supercells of zirconium hydrides with four structures. It is found that the random alloy gradually transforms from an hcp (solid solution phase) into an fcc (δ phase) and then an fct (c/a < 1, ε phase) phase with the increasing H concentration. The equilibrium states are also determined. The γ phase is energetically not favorable at all H concentrations. |
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First-principles study of the relative stability of various zirconium hydrides using the special quasirandom structures approach |
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