SrCl2晶体高压结构转变的第一性原理计算

Journal of Jilin University Science Edition

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FirstPrinciple Investigation of PressureInducedStructural Transition of SrCl₂

YANG Xiaocui¹, ZHANG Cheng¹, CUI Xiaojuan¹, SONG Xueting^1,TIAN Dan², WANG Jing¹, ZHANG Yushuang^1

1. College of Physics, Baicheng Normal University, Baicheng 137000, Jilin Province, China;2. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

Received:2013-09-23 Online:2014-03-26 Published:2014-03-20
Contact: YANG Xiaocui E-mail:yxc0622@163.com

Abstract

Abstract:

We presented a detailed investigation of the pressureinduced phase transition of SrCl₂ using the firstprinciple calculation based on
density functional theory (DFT). Our results show that the sequence of the pressureinduced structural transitions of SrCl₂ was from fluorite structure (Fm3m) to orthorhombic structure (Pnma), then to the hexagonal structure (P6₃/mmc). Two structural transitions, all firstorder phase transitions, occurred at pressure of 2.1 GPa and 65.7 GPa, with volume collapses of 4.7% and 0.2%, respectively.

Key words: firstprinciple calculation, pressureinduced structural transition, elastic constant, high pressure

CLC Number:

O521.23

YANG Xiaocui, ZHANG Cheng, CUI Xiaojuan, SONG Xueting,TIAN Dan, WANG Jing, ZHANG Yushuang. FirstPrinciple Investigation of PressureInducedStructural Transition of SrCl₂[J].Journal of Jilin University Science Edition, 2014, 52(02): 340-343.

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FirstPrinciple Investigation of PressureInducedStructural Transition of SrCl₂

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FirstPrinciple Investigation of PressureInducedStructural Transition of SrCl2

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FirstPrinciple Investigation of PressureInducedStructural Transition of SrCl₂