First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions Review uri icon

DCO ID 11121/9388-6748-9418-9750-CC

year of publication

  • 2019


  • 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.


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