First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure
The pressure effects on the lattice parameters and elastic constants of the tetragonal RNi 2 B 2 C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi 2 B 2 C and LuNi 2 B 2 C at 0 GPa agr...
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MDPI AG
2017-06-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/7/6/173 |
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| author | Lili Liu Xiaozhi Wu Rui Wang Zhengquan Hu Youchang Jiang Dingxing Liu |
| author_facet | Lili Liu Xiaozhi Wu Rui Wang Zhengquan Hu Youchang Jiang Dingxing Liu |
| author_sort | Lili Liu |
| collection | DOAJ |
| description | The pressure effects on the lattice parameters and elastic constants of the tetragonal RNi 2 B 2 C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi 2 B 2 C and LuNi 2 B 2 C at 0 GPa agree well with the available data. By the elastic stability criteria under isotropic pressure, it is predicted that YNi 2 B 2 C and LuNi 2 B 2 C with tetragonal structure are not mechanically stable above 93 GPa and 50 GPa, respectively. Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, elastic anisotropy and Debye temperature of YNi 2 B 2 C in the pressure range of 0–100 GPa and LuNi 2 B 2 C in the pressure range of 0-60 GPa are further investigated. It is shown that the ductility and Debye temperature of tetragonal RNi 2 B 2 C (R=Y, Lu) increase with increasing pressure, and LuNi 2 B 2 C is more ductile and lower Debye temperature than YNi 2 B 2 C under different pressures. |
| first_indexed | 2024-04-11T12:35:37Z |
| format | Article |
| id | doaj.art-7f2579d90ad04420a51eb2b5c2b9ced5 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-11T12:35:37Z |
| publishDate | 2017-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-7f2579d90ad04420a51eb2b5c2b9ced52022-12-22T04:23:37ZengMDPI AGCrystals2073-43522017-06-017617310.3390/cryst7060173cryst7060173First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under PressureLili Liu0Xiaozhi Wu1Rui Wang2Zhengquan Hu3Youchang Jiang4Dingxing Liu5Department of Physics, Chongqing Three Gorges University, Chongqing 404100, ChinaInstitute for Structure and Function, Chongqing University, Chongqing 401331, ChinaInstitute for Structure and Function, Chongqing University, Chongqing 401331, 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, ChinaThe pressure effects on the lattice parameters and elastic constants of the tetragonal RNi 2 B 2 C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi 2 B 2 C and LuNi 2 B 2 C at 0 GPa agree well with the available data. By the elastic stability criteria under isotropic pressure, it is predicted that YNi 2 B 2 C and LuNi 2 B 2 C with tetragonal structure are not mechanically stable above 93 GPa and 50 GPa, respectively. Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, elastic anisotropy and Debye temperature of YNi 2 B 2 C in the pressure range of 0–100 GPa and LuNi 2 B 2 C in the pressure range of 0-60 GPa are further investigated. It is shown that the ductility and Debye temperature of tetragonal RNi 2 B 2 C (R=Y, Lu) increase with increasing pressure, and LuNi 2 B 2 C is more ductile and lower Debye temperature than YNi 2 B 2 C under different pressures.http://www.mdpi.com/2073-4352/7/6/173YNi2B2CLuNi2B2Cmechanical propertiespressurefirst-principles |
| spellingShingle | Lili Liu Xiaozhi Wu Rui Wang Zhengquan Hu Youchang Jiang Dingxing Liu First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure Crystals YNi2B2C LuNi2B2C mechanical properties pressure first-principles |
| title | First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure |
| title_full | First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure |
| title_fullStr | First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure |
| title_full_unstemmed | First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure |
| title_short | First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure |
| title_sort | first principles study on structure stability and mechanical properties of yni2b2c and luni2b2c under pressure |
| topic | YNi2B2C LuNi2B2C mechanical properties pressure first-principles |
| url | http://www.mdpi.com/2073-4352/7/6/173 |
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