First principles study of tantalum thermodynamics by the statistical moment method

Vu Van Hung; Jaichan Lee; K. Masuda-Jindo; Leejun Kim

doi:10.1016/j.commatsci.2005.09.008

First principles study of tantalum thermodynamics by the statistical moment method

Vu Van Hung
, Jaichan Lee
, K. Masuda-Jindo
, Leejun Kim

Department of Advanced Materials Science and Engineering

Sungkyunkwan University
Institute of Science Tokyo

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

7 Scopus citations

Abstract

The thermodynamic properties of bcc tantalum are studied using the analytic statistical moment method and the first principles PAW-LDA (projector augmented wave method with local density approximation) scheme. The equation of states at finite temperatures are derived taking into account the anharmonicity effects of thermal lattice vibrations. The calculated thermodynamic quantities of bcc Ta crystals are in good agreement with the experimental results.

Original language	English
Pages (from-to)	565-571
Number of pages	7
Journal	Computational Materials Science
Volume	37
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2005.09.008
State	Published - Oct 2006

Keywords

65
65.40.Ba
65.40.De
65.60.+a
71.20.Be
bcc Transition metal
PAW-LDA
Specific heats
Statistical moment method
Tantalum
Thermal expansion
Thermodynamic quantity

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10.1016/j.commatsci.2005.09.008

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title = "First principles study of tantalum thermodynamics by the statistical moment method",

abstract = "The thermodynamic properties of bcc tantalum are studied using the analytic statistical moment method and the first principles PAW-LDA (projector augmented wave method with local density approximation) scheme. The equation of states at finite temperatures are derived taking into account the anharmonicity effects of thermal lattice vibrations. The calculated thermodynamic quantities of bcc Ta crystals are in good agreement with the experimental results.",

keywords = "65, 65.40.Ba, 65.40.De, 65.60.+a, 71.20.Be, bcc Transition metal, PAW-LDA, Specific heats, Statistical moment method, Tantalum, Thermal expansion, Thermodynamic quantity",

author = "Hung, \{Vu Van\} and Jaichan Lee and K. Masuda-Jindo and Leejun Kim",

year = "2006",

month = oct,

doi = "10.1016/j.commatsci.2005.09.008",

language = "English",

volume = "37",

pages = "565--571",

journal = "Computational Materials Science",

issn = "0927-0256",

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TY - JOUR

T1 - First principles study of tantalum thermodynamics by the statistical moment method

AU - Hung, Vu Van

AU - Lee, Jaichan

AU - Masuda-Jindo, K.

AU - Kim, Leejun

PY - 2006/10

Y1 - 2006/10

N2 - The thermodynamic properties of bcc tantalum are studied using the analytic statistical moment method and the first principles PAW-LDA (projector augmented wave method with local density approximation) scheme. The equation of states at finite temperatures are derived taking into account the anharmonicity effects of thermal lattice vibrations. The calculated thermodynamic quantities of bcc Ta crystals are in good agreement with the experimental results.

AB - The thermodynamic properties of bcc tantalum are studied using the analytic statistical moment method and the first principles PAW-LDA (projector augmented wave method with local density approximation) scheme. The equation of states at finite temperatures are derived taking into account the anharmonicity effects of thermal lattice vibrations. The calculated thermodynamic quantities of bcc Ta crystals are in good agreement with the experimental results.

KW - 65

KW - 65.40.Ba

KW - 65.40.De

KW - 65.60.+a

KW - 71.20.Be

KW - bcc Transition metal

KW - PAW-LDA

KW - Specific heats

KW - Statistical moment method

KW - Tantalum

KW - Thermal expansion

KW - Thermodynamic quantity

UR - https://www.scopus.com/pages/publications/33748692565

U2 - 10.1016/j.commatsci.2005.09.008

DO - 10.1016/j.commatsci.2005.09.008

M3 - Article

AN - SCOPUS:33748692565

SN - 0927-0256

VL - 37

SP - 565

EP - 571

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -

First principles study of tantalum thermodynamics by the statistical moment method

Abstract

Keywords

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