Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory

Fu, Jia1,2; Lin, Weihui3

2017

2352-5401

PROCEEDINGS OF THE 2017 3RD INTERNATIONAL FORUM ON ENERGY, ENVIRONMENT SCIENCE AND MATERIALS (IFEESM 2017)

120

390-395

29 AVENUE LAVMIERE, PARIS, 75019, FRANCE

ATLANTIS PRESS

Elastic constants and homogenized properties of gypsum structure were investigated by first-principles method. The gypsum (chemical formula of CaSO4 center dot 2H(2)O) is an evaporite mineral and a kind of hydration product of anhydrite (chemical formula: CaSO4). Elastic constants are calculated based on Density Functional Theory (DFT), which can also contribute to provide information for investigate the anisotropy and mechanical properties of gypsum polycrystals. In addition, based on elastic constants (13 independent constants) of the monoclinic crystal, elastic properties of gypsum polycrystals are obtained. The Young's modulus, shear modulus, bulk modulus and Poisson's ration are derived. Therefore, it is fairly meaningful to study the elastic constants to understand the physical, chemical and mechanical properties of gypsum structure. Elastic constants can be used as the measure criterion of the resistance of a crystal to an externally applied stress. The calculated parameters are in excellent agreement with reference by Huang et al..

DFT calculation Nanoscale modeling Gypsum crystal Elastic constants Homogenized moduli

通讯

英语

CPCI-S

Natural Science Foundation of China[21671096]

Energy & Fuels ; Engineering ; Materials Science

Energy & Fuels ; Engineering, Chemical ; Materials Science, Multidisciplinary

WOS:000426813400073

Web of Science

1.Xian Shiyou Univ, Mat Sci & Technol, Xian 710065, Shaanxi, Peoples R China
2.Southern Univ Sci & Technol, MSE Dept, Shenzhen 518055, Peoples R China
3.Xi An Jiao Tong Univ, Sch Aerosp, Xian 710049, Shaanxi, Peoples R China

Fu, Jia,Lin, Weihui. Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory[C]. 29 AVENUE LAVMIERE, PARIS, 75019, FRANCE:ATLANTIS PRESS,2017:390-395.