Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide up to terapascal pressures and electron-volt temperatures
Source abstract
Abstract
By applying auxiliary-field quantum Monte Carlo, we calculate the equation of state (EOS) and B1-B2 phase transition of magnesium oxide (MgO) up to 1 TPa. The results agree with available experimental data at low pressures and are used to benchmark the performance of various exchange-correlation functionals in density functional theory calculations. We determine PBEsol is an optimal choice for the exchange-correlation functional and perform extensive phonon and quantum molecular-dynamics calculations to obtain the thermal EOS. Our results provide a preliminary reference for the EOS and B1-B2 phase boundary of MgO from 0 to 10 500 K.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: High-pressure geophysics and materials · Magnetic and transport properties of perovskites and related materials · Thermal Expansion and Ionic Conductivity
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623, USA
Lawrence Livermore National Laboratory, Livermore, California 94550, USA
Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA
Funding
U.S. Department of Energy · University of Rochester · New York State Energy Research and Development Authority · Simons Foundation · Lawrence Livermore National Laboratory · Basic Energy Sciences
References (87)
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