Atomistic simulation of the structural and elastic properties of magnesite

Bulletin of materials science

CAI-RONG ZHANG²  TING SONG⁴  XIAO-WEI SUN⁴  YUAN GUO³  ZHENG-RONG ZHANG³  ZI-JIANG LIU¹ 

[1] Department of Physics, Lanzhou City University, Lanzhou 730070, PR China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China$$Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, Lanzhou 730070, PR China$$Department of Physics, Lanzhou City University, Lanzhou 730070, PR ChinaDepartment of Physics, Lanzhou City University, Lanzhou 730070, PR China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China$$Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, Lanzhou 730070, PR China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR ChinaDepartment of Physics, Lanzhou City University, Lanzhou 730070, PR China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China$$Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, Lanzhou 730070, PR China$$Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, Lanzhou 730070, PR ChinaDepartment of Physics, Lanzhou City University, Lanzhou 730070, PR China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China$$Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, Lanzhou 730070, PR China$$;Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, PR China$$Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, PR ChinaDepartment of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, PR China$$;Department of Physics, Lanzhou City University, Lanzhou 730070, PR China$$Department of Physics, Lanzhou City University, Lanzhou 730070, PR ChinaDepartment of Physics, Lanzhou City University, Lanzhou 730070, PR China$$;School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR ChinaSchool of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China$$

关键词: Magnesite;    structural property;    elastic property;    high pressure.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

Atomistic simulation was carried out to study the structural and elastic properties of MgCO$_3$ magnesite within the pressure range of the Earth’s mantle based on a novel force field. The lattice parameters and elasticconstants as a function of pressure up to 150 GPa are calculated. The results are in good agreement with the available experimental data and previous theoretical results, showing no phase transition over the pressure range of interest. We also found that magnesite exhibits a strong anisotropy throughout the lower mantle and that the nature of the anisotropy changes significantly with depth.

【 授权许可】

Unknown