Anharmonic properties of aluminum from direct free energy interpolation method

Zhi Guo Zhao; Jun Sheng Sun; Xiu Lu Zhang; Hai Feng Yang; Zhong Li Liu

doi:10.1088/0253-6102/67/5/590

Anharmonic properties of aluminum from direct free energy interpolation method

Zhi Guo Zhao
, Jun Sheng Sun
, Xiu Lu Zhang
, Hai Feng Yang
, Zhong Li Liu

Luoyang Normal University
Unit 63615 of People's Liberation Army
Southwest University of Science and Technology

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

We compare the direct free energy interpolation (DFEI) method and the quasi-harmonic approximation (QHA) in calculating of the equation of states and thermodynamic properties of prototype Al. The Gibbs free energy of Al is calculated using the DFEI method based on the high-temperature phonon density of states reduced from classical molecular dynamics simulations. Then, we reproduce the thermal expansion coefficients, the specific heat, the isothermal bulk modulus of Al accurately. By comparing the results from the DFEI method and the QHA, we find that the DFEI method is indeed more accurate in calculating anharmonic properties than the QHA.

Original language	English
Pages (from-to)	590-594
Number of pages	5
Journal	Communications in Theoretical Physics
Volume	67
Issue number	5
DOIs	https://doi.org/10.1088/0253-6102/67/5/590
State	Published - 1 May 2017
Externally published	Yes

Keywords

Anharmonic effects
High-pressure
Molecular dynamics

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10.1088/0253-6102/67/5/590

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title = "Anharmonic properties of aluminum from direct free energy interpolation method",

abstract = "We compare the direct free energy interpolation (DFEI) method and the quasi-harmonic approximation (QHA) in calculating of the equation of states and thermodynamic properties of prototype Al. The Gibbs free energy of Al is calculated using the DFEI method based on the high-temperature phonon density of states reduced from classical molecular dynamics simulations. Then, we reproduce the thermal expansion coefficients, the specific heat, the isothermal bulk modulus of Al accurately. By comparing the results from the DFEI method and the QHA, we find that the DFEI method is indeed more accurate in calculating anharmonic properties than the QHA.",

keywords = "Anharmonic effects, High-pressure, Molecular dynamics",

author = "Zhao, \{Zhi Guo\} and Sun, \{Jun Sheng\} and Zhang, \{Xiu Lu\} and Yang, \{Hai Feng\} and Liu, \{Zhong Li\}",

note = "Publisher Copyright: {\textcopyright} 2017 Chinese Physical Society and IOP Publishing Ltd.",

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doi = "10.1088/0253-6102/67/5/590",

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TY - JOUR

T1 - Anharmonic properties of aluminum from direct free energy interpolation method

AU - Zhao, Zhi Guo

AU - Sun, Jun Sheng

AU - Zhang, Xiu Lu

AU - Yang, Hai Feng

AU - Liu, Zhong Li

PY - 2017/5/1

Y1 - 2017/5/1

N2 - We compare the direct free energy interpolation (DFEI) method and the quasi-harmonic approximation (QHA) in calculating of the equation of states and thermodynamic properties of prototype Al. The Gibbs free energy of Al is calculated using the DFEI method based on the high-temperature phonon density of states reduced from classical molecular dynamics simulations. Then, we reproduce the thermal expansion coefficients, the specific heat, the isothermal bulk modulus of Al accurately. By comparing the results from the DFEI method and the QHA, we find that the DFEI method is indeed more accurate in calculating anharmonic properties than the QHA.

AB - We compare the direct free energy interpolation (DFEI) method and the quasi-harmonic approximation (QHA) in calculating of the equation of states and thermodynamic properties of prototype Al. The Gibbs free energy of Al is calculated using the DFEI method based on the high-temperature phonon density of states reduced from classical molecular dynamics simulations. Then, we reproduce the thermal expansion coefficients, the specific heat, the isothermal bulk modulus of Al accurately. By comparing the results from the DFEI method and the QHA, we find that the DFEI method is indeed more accurate in calculating anharmonic properties than the QHA.

KW - Anharmonic effects

KW - High-pressure

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/85020539747

U2 - 10.1088/0253-6102/67/5/590

DO - 10.1088/0253-6102/67/5/590

M3 - 文章

AN - SCOPUS:85020539747

SN - 0253-6102

VL - 67

SP - 590

EP - 594

JO - Communications in Theoretical Physics

JF - Communications in Theoretical Physics

IS - 5

ER -

Anharmonic properties of aluminum from direct free energy interpolation method

Abstract

Keywords

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