Computation and Simulation of High-Pressure Properties of Complex Materials: A Brief Review on the Methods Based on First-Principles

GENG Huayun; SUN Yi; XIANG Shikai

doi:10.11858/gywlxb.20190710

Volume 33 Issue 3

Jun 2019

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Chinese Journal of High Pressure Physics > 2019 > 33(3): 030102.

GENG Huayun, SUN Yi, XIANG Shikai. Computation and Simulation of High-Pressure Properties of Complex Materials: A Brief Review on the Methods Based on First-Principles[J]. Chinese Journal of High Pressure Physics, 2019, 33(3): 030102. doi: 10.11858/gywlxb.20190710

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GENG Huayun, SUN Yi, XIANG Shikai. Computation and Simulation of High-Pressure Properties of Complex Materials: A Brief Review on the Methods Based on First-Principles[J]. Chinese Journal of High Pressure Physics, 2019, 33(3): 030102. doi: 10.11858/gywlxb.20190710

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Computation and Simulation of High-Pressure Properties of Complex Materials: A Brief Review on the Methods Based on First-Principles

doi: 10.11858/gywlxb.20190710

National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621999, China

Received Date: 16 Jan 2019
Rev Recd Date: 22 Apr 2019
Issue Publish Date: 25 May 2019

Abstract

Abstract

This work briefly summarizes and reviewes the first-principles quantum mechanics calculations and simulations on the high-pressure properties of complex materials. We emphasized the applications in alloys and intermetallic compounds, materials with defects and strongly correlated electron systems. A series of methods, including cluster expansion method, lattice gas model, and quasi-annealing simulation approach, have been developed by combing quantum mechanics calculations with the statistical mechanics principles. Their pros and cons are discussed. The contents covered in this review are just a small portion of the first-principles methods that are evolving to tackle the complex systems. But they are of representative, and a retrospect of them might be helpful for developing better methods with high efficiency and good predictability for multiple-scale simulations.
- first-principles method,
- complex system,
- high pressure,
- quantum mechanics,
- density functional theory

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References

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Computation and Simulation of High-Pressure Properties of Complex Materials: A Brief Review on the Methods Based on First-Principles

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Computation and Simulation of High-Pressure Properties of Complex Materials: A Brief Review on the Methods Based on First-Principles

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