First-Principle Study of Structural, Elastic Anisotropic, And
Vol. 129 (2016) ACTA PHYSICA POLONICA A No. 3 First-Principle Study of Structural, Elastic Anisotropic, and Thermodynamic Properties of P 4m2-BC7 Quan Zhanga, Qun Weib;∗, Haiyan Yanb, Zixia Zhanga, Qingyang Fana, Xiaofei Jiad, Junqin Zhanga and Dongyun Zhange aSchool of Microelectronics, Xidian University, Xi’an 710071, PR China bSchool of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, PR China cCollege of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, PR China d Department of Electronic and Information Engineering, Ankang University, Ankang 725000, PR China eNational Supercomputing Center in Shenzhen, Shenzhen 518055, PR China (Received November 24, 2014; in final form January 2016) The structural, elastic anisotropy and thermodynamic properties of the P 4m2-BC7 are investigated using first- principles density functional calculations and the quasi-harmonic Debye model. The obtained structural parameters and elastic modulus are in consistency with the available theoretical data. Elastic constants calculations show that P 4m2-BC7 is elastic anisotropic. The bulk modulus as well as other thermodynamic quantities of P 4m2-BC7 (including the Grüneisen constant, heat capacity and thermal expansion) on temperatures and pressures have also been obtained. DOI: 10.12693/APhysPolA.129.329 PACS/topics: 71.15.Mb, 65.40.De, 62.20.de 1. Introduction modynamic properties, such as heat capacity, thermal Discovering more new superhard materials has become expansion, isothermal bulk modulus, the Grüneisen pa- a very important part in materials science and technol- rameters, and the Debye temperature of P 4m2-BC7 are ogy because of their essential functions in fundamental investigated by the quasi-harmonic Debye model.
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