Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study
The volume versus temperature relations for Ni 3 Si and Ni 3 Ge are obtained by using the first principles calculations combined with the quasiharmonic approach. Based on the equilibrium volumes at temperature T, the temperature dependence of the elastic constants, generalized stacking...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-09-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/8/9/364 |
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| author | Lili Liu Liwan Chen Youchang Jiang Chenglin He Gang Xu Yufeng Wen |
| author_facet | Lili Liu Liwan Chen Youchang Jiang Chenglin He Gang Xu Yufeng Wen |
| author_sort | Lili Liu |
| collection | DOAJ |
| description | The volume versus temperature relations for Ni 3 Si and Ni 3 Ge are obtained by using the first principles calculations combined with the quasiharmonic approach. Based on the equilibrium volumes at temperature T, the temperature dependence of the elastic constants, generalized stacking fault energies and generalized planar fault energies of Ni 3 Si and Ni 3 Ge are investigated by first principles calculations. The elastic constants, antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies and twinning energy decrease with increasing temperature. The twinnability of Ni 3 Si and Ni 3 Ge are examined using the twinnability criteria. It is found that their twinnability decrease with increasing temperature. Furthermore, Ni 3 Si has better twinnability than Ni 3 Ge at different temperatures. |
| first_indexed | 2024-04-13T01:06:48Z |
| format | Article |
| id | doaj.art-8a9ef81f3a9342e4a377e9244b8222fc |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-13T01:06:48Z |
| publishDate | 2018-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-8a9ef81f3a9342e4a377e9244b8222fc2022-12-22T03:09:20ZengMDPI AGCrystals2073-43522018-09-018936410.3390/cryst8090364cryst8090364Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles StudyLili Liu0Liwan Chen1Youchang Jiang2Chenglin He3Gang Xu4Yufeng Wen5Department of Physics, Chongqing Three Gorges University, Chongqing 404100, ChinaDepartment of Physics, Chongqing Three Gorges University, Chongqing 404100, ChinaDepartment of Physics, Chongqing Three Gorges University, Chongqing 404100, ChinaDepartment of Physics, Chongqing Three Gorges University, Chongqing 404100, ChinaDepartment of Physics, Chongqing Three Gorges University, Chongqing 404100, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaThe volume versus temperature relations for Ni 3 Si and Ni 3 Ge are obtained by using the first principles calculations combined with the quasiharmonic approach. Based on the equilibrium volumes at temperature T, the temperature dependence of the elastic constants, generalized stacking fault energies and generalized planar fault energies of Ni 3 Si and Ni 3 Ge are investigated by first principles calculations. The elastic constants, antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies and twinning energy decrease with increasing temperature. The twinnability of Ni 3 Si and Ni 3 Ge are examined using the twinnability criteria. It is found that their twinnability decrease with increasing temperature. Furthermore, Ni 3 Si has better twinnability than Ni 3 Ge at different temperatures.http://www.mdpi.com/2073-4352/8/9/364Ni3SiNi3Getemperaturetwinnabilityfirst-principles |
| spellingShingle | Lili Liu Liwan Chen Youchang Jiang Chenglin He Gang Xu Yufeng Wen Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study Crystals Ni3Si Ni3Ge temperature twinnability first-principles |
| title | Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study |
| title_full | Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study |
| title_fullStr | Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study |
| title_full_unstemmed | Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study |
| title_short | Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study |
| title_sort | temperature effects on the elastic constants stacking fault energy and twinnability of ni3si and ni3ge a first principles study |
| topic | Ni3Si Ni3Ge temperature twinnability first-principles |
| url | http://www.mdpi.com/2073-4352/8/9/364 |
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