Theoretical studies of structure, mechanics and electronic structures of four structures for CaSi2 under high pressure

Ying Guo, Yuze Wang, Dezhu Xia and Jun Li
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Ying Guo: Jiangsu Collaborative Innovation Center of Atmospheric, Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Yuze Wang: Jiangsu Collaborative Innovation Center of Atmospheric, Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Dezhu Xia: Jiangsu Collaborative Innovation Center of Atmospheric, Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Jun Li: #x2020;Mingde New Material Technology Co., LTD, Anji, Zhejiang, P. R. China

International Journal of Modern Physics C (IJMPC), 2021, vol. 32, issue 04, 1-15

Abstract: In this work, detailed DFT calculations of the structural, mechanical and electronic properties of crystalline CaSi2 with four different structures in the pressure range of 0–50 GPa are performed by GGA-PBE. It is found that the Enthalpy differences imply that the R3̄m phase → I41/amd phase → P6/mmm phase transition in CaSi2 occur at P1=2.5GPa, P2=33.5GPa by using the XC of GGA, which is consistent with previous experiments and theoretical conclusions. Besides, the elastic stability criterion is used to study the change of the elastic constant of CaSi2 under pressures. In particular, the bulk modulus B, shear modulus G, Young’s modulus E, sound velocity v and brittleness and toughness properties of CaSi2 under pressures are comprehensively studied for the first time. Finally, the changes of the anisotropy factor of CaSi2 are studied under different pressures, and the electronic structure is studied in detail.

Keywords: high pressure; phase transition; DFT (search for similar items in EconPapers)
Date: 2021
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DOI: 10.1142/S0129183121500455

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