Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti)
The electronic, mechanical, anisotropic elastic, optical, and thermal properties of quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) under different pressure are systematically investigated by first-principles calculations. The bonding characteristics of these compounds are the mixture of metallic a...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2016/3231027 |
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| author | Liang Sun Yimin Gao Yangzhen Liu Guoliang Wang Yiran Wang Wenyan Zhai Wen Wang |
| author_facet | Liang Sun Yimin Gao Yangzhen Liu Guoliang Wang Yiran Wang Wenyan Zhai Wen Wang |
| author_sort | Liang Sun |
| collection | DOAJ |
| description | The electronic, mechanical, anisotropic elastic, optical, and thermal properties of quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) under different pressure are systematically investigated by first-principles calculations. The bonding characteristics of these compounds are the mixture of metallic and covalent bonds. With an increase of pressure, the heights of total density of states (TDOS) for these compounds decrease at Fermi level. The highest volume compressibility among three compounds is Mo2TiAlC2 for its smallest relative volume decline. The relative bond lengths are decreasing when the pressure increases. The bulk and shear modulus of the one doped with Cr or Mo are larger than those of Ti3AlC2 with pressure increasing. With an increase of pressure, the anisotropy of these compounds also increases. Moreover, Mo2TiAlC2 has the biggest anisotropy among the three compounds. The results of optical functions indicate that the reflectivity of the three compounds is high in visible-ultraviolet region up to ~10.5 eV under ambient pressure and increasing constantly when under pressure. Mo2TiAlC2 has the highest loss function. The calculated sound velocity and Debye temperature show that they all increase with pressure. CV of the three compounds is also calculated. |
| format | Article |
| id | doaj-art-0f9d844c85b74f31bd1ac98ef3933cf6 |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-0f9d844c85b74f31bd1ac98ef3933cf62025-02-03T01:26:22ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242016-01-01201610.1155/2016/32310273231027Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti)Liang Sun0Yimin Gao1Yangzhen Liu2Guoliang Wang3Yiran Wang4Wenyan Zhai5Wen Wang6State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, ChinaState Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, ChinaState Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, ChinaXi’an Research Institute of Hi-Tech, Xi’an 710025, ChinaState Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, ChinaState Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, ChinaState Key Laboratory Base of Ecohydraulic Engineering in Arid Area, Xi’an University of Technology, Xi’an 710049, ChinaThe electronic, mechanical, anisotropic elastic, optical, and thermal properties of quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) under different pressure are systematically investigated by first-principles calculations. The bonding characteristics of these compounds are the mixture of metallic and covalent bonds. With an increase of pressure, the heights of total density of states (TDOS) for these compounds decrease at Fermi level. The highest volume compressibility among three compounds is Mo2TiAlC2 for its smallest relative volume decline. The relative bond lengths are decreasing when the pressure increases. The bulk and shear modulus of the one doped with Cr or Mo are larger than those of Ti3AlC2 with pressure increasing. With an increase of pressure, the anisotropy of these compounds also increases. Moreover, Mo2TiAlC2 has the biggest anisotropy among the three compounds. The results of optical functions indicate that the reflectivity of the three compounds is high in visible-ultraviolet region up to ~10.5 eV under ambient pressure and increasing constantly when under pressure. Mo2TiAlC2 has the highest loss function. The calculated sound velocity and Debye temperature show that they all increase with pressure. CV of the three compounds is also calculated.http://dx.doi.org/10.1155/2016/3231027 |
| spellingShingle | Liang Sun Yimin Gao Yangzhen Liu Guoliang Wang Yiran Wang Wenyan Zhai Wen Wang Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) Advances in Condensed Matter Physics |
| title | Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) |
| title_full | Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) |
| title_fullStr | Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) |
| title_full_unstemmed | Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) |
| title_short | Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) |
| title_sort | pressure prediction of electronic anisotropic elastic optical and thermal properties of quaternary m2 3ti1 3 3alc2 m cr mo and ti |
| url | http://dx.doi.org/10.1155/2016/3231027 |
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