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First-principles calculations for elastic properties of rutile TiO2 under pressure

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
时间：0
分类：O3[理学—力学]
作者机构：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610064, China, [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China, [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
相关基金：Project supported by the National Natural Science Foundation of China （Grant No 10576020） and the NSAF （Grant No 10776022）.

作者：朱俊[1,2], 于景新[2], 王艳菊[2], 陈向荣[1,2], 经福谦[2,3]

关键词：密度泛函理论, TIO2, 弹性, 应力, density functional theory, elastic properties, TiO2

中文摘要：

This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO2 by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus B0 and its pressure derivative B0 are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO2 under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants C11 ,C33 , C66 , C12 and C13 increase, the variation of elastic constant C 44 is not obvious and the anisotropy will weaken.

英文摘要：

This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO2 by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus B0 and its pressure derivative B′0 are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO2 under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12 and C13 increase, The variation of elastic constant C44 is not obvious and the anisotropy will weaken.

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期刊信息

《中国物理B：英文版》
中国科技核心期刊

主管单位:中国科学院
主办单位:中国物理学会和中国科学院物理研究所
主编：欧阳钟灿
地址：北京中关村中国科学院物理研究所内
邮编：100080
邮箱：
电话：010-82649026 82649519

国际标准刊号：ISSN：1674-1056
国内统一刊号：ISSN：11-5639/O4
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被引量:406