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

DOI

10.2991/ifeesm-17.2018.73How to use a DOI?

Keywords

DFT calculation;Nanoscale modeling;Gypsum crystal;Elastic constants;Homogenized moduli.

Abstract

Elastic constants and homogenized properties of gypsum structure were investigated by first-principles method. The gypsum (chemical formula of CaSO4•2H2O) 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..

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Jia Fu
AU  - Weihui Lin
PY  - 2018/02
DA  - 2018/02
TI  - Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory
BT  - Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)
PB  - Atlantis Press
SP  - 390
EP  - 395
SN  - 2352-5401
UR  - https://doi.org/10.2991/ifeesm-17.2018.73
DO  - 10.2991/ifeesm-17.2018.73
ID  - Fu2018/02
ER  -