First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure
An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted...
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| Published in | Chinese physics B Vol. 20; no. 4; pp. 415 - 420 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
IOP Publishing
01.04.2011
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/20/4/047103 |
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| Abstract | An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl,type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time. |
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| AbstractList | An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl,type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time. |
| Author | 郝爱民 周铁军 朱岩 张新宇 刘日平 |
| AuthorAffiliation | State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China College of Mathematics and Information, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China |
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| Cites_doi | 10.1111/j.1151-2916.1988.tb05022.x 10.1088/0953-8984/2/19/007 10.1088/0953-8984/22/37/375501 10.1103/PhysRevB.63.094107 10.1103/PhysRevLett.104.177005 10.1016/j.jpcs.2008.08.012 10.1103/PhysRevLett.102.065501 10.1103/PhysRevB.51.17431 10.1080/14786440808520496 10.1088/0953-8984/14/29/301 10.1017/CBO9780511629037 10.1126/science.181.4099.547 10.1038/20148 10.1103/PhysRevB.60.6343 10.1038/nature07786 10.1029/JB083iB03p01257 10.1103/PhysRevB.66.144112 10.1088/1674-1056/17/4/037 10.1103/PhysRevB.48.11685 10.1016/j.mseb.2007.09.040 10.1103/PhysRevB.67.092105 10.1016/j.physb.2005.05.041 10.1103/PhysRevLett.77.3865 10.1063/1.1888370 10.1088/1674-1056/17/6/046 10.1103/PhysRevB.76.014107 10.1073/pnas.0908342107 10.1016/j.comphy.2003.12.001 10.1088/0953-8984/14/11/301 |
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| Notes | high pressure, first-principles calculations, elastic property, phase transition TM912 O623.11 11-5639/O4 |
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| References | 22 23 24 25 28 29 Segall M D (8) 2002; 14 Francis G P (10) 1990; 2 Vojvodic A (7) 2010; 22 Zhu J (15) 2008; 17 11 12 13 16 17 18 19 Chang J (14) 2008; 17 1 2 Sin'ko G V (26) 2002; 14 3 4 5 6 9 20 21 Pugh S F (27) 1954; 45 |
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| Title | First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure |
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