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Engineering    2019, Vol. 5 Issue (3) : 421 -433     https://doi.org/10.1016/j.eng.2019.01.008
Research Deep Matter & Energy—Review |
First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions
John S. Tseab()
a Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, SK S7N 5E2, Canada
b Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China
Abstract
Abstract  Abstract

Earth is a dynamic system. The thermodynamics conditions of Earth vary drastically depending on the depth, ranging from ambient temperature and pressure at the surface to 360 GPa and 6600 K at the core. Consequently, the physical and chemical properties of Earth’s constituents (e.g., silicate and carbonate minerals) are strongly affected by their immediate environment. In the past 30 years, there has been a tremendous amount of progress in both experimental techniques and theoretical modeling methods for material characterization under extreme conditions. These advancements have elevated our understanding of the properties of minerals, which is essential in order to achieve full comprehension of the formation of this planet and the origin of life on it. This article reviews recent computational techniques for predicting the behavior of materials under extreme conditions. This survey is limited to the application of the first-principles molecular dynamics (FPMD) method to the investigation of chemical and thermodynamic transport processes relevant to Earth Science.

Keywords High pressure      High temperature      Earth mantle      Molecular dynamics      Density functional method      Transport properties      Chemical reactivity     
Issue Date: 11 July 2019
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John S. Tse
Cite this article:   
John S. Tse. First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions[J]. Engineering, 2019, 5(3): 421 -433 .
URL:  
http://www.engineering.org.cn/EN/10.1016/j.eng.2019.01.008     OR     http://www.engineering.org.cn/EN/Y2019/V5/I3/421
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