Thermodynamic and Elastic Properties of Magnesite at Mantle Conditions: First-Principles Calculations

Vibrational and thermodynamic properties of forsterite at mantle conditions

Vibrational and thermodynamic properties of forsterite at mantle conditions Li Li , Renata M. Wentzcovitch, Donald J. Weidner, Cesar R. S. Da Silva 1. Department of Geosciences, Mineral Physics Institute, Stony Brook University, Stony Brook, NY, 11790, USA 2. Department of Chemical Engineering and Materials Science, Minnesota Supercomputing Institute for Digital Technology and Advanced Computat...

Study of elastic and piezoelectric properties of two-dimensional hexagonal III-V binary compounds: First-principles calculations

In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite differenc...

First-principles calculations of properties of orthorhombic iron carbide Fe7C3 at the Earths core conditions

First Principles Prediction of Thermodynamic Properties

Hélio F. Dos Santos and Wagner B. De Almeida NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química, ICE Universidade Federal de Juiz de Fora (UFJF), Campus Universitário Martelos, Juiz de Fora LQC-MM: Laboratório de Química Computacional e Modelagem Molecular Departamento de Química, ICEx, Universidade Federal de Minas Gerais (UFMG) Campus Universitário, Pampulha, Belo Horiz...

Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory

This research has been motivated by geophysics and materials physics. The objective of this research has been to advance materials theory and computations for high pressure and high temperature applications to the point that it can make a difference in our understanding of the Earth. Understanding of the mineralogy, composition, and thermal structure of the Earth evolves by close interaction of...