First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum

The equation of state of tantalum (Ta) has been investigated to 100 GPa and 3,000 K using the first-principles molecular dynamics method. A large volume dependence of the thermal pressure of Ta was revealed from the analysis of our data. A significant temperature dependence of the calculated effecti...

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Autor principal: Ono, Shigeaki
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2009
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2790112/
https://www.ncbi.nlm.nih.gov/pubmed/20057949
http://dx.doi.org/10.3390/ijms10104342
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author Ono, Shigeaki
author_facet Ono, Shigeaki
author_sort Ono, Shigeaki
collection PubMed
description The equation of state of tantalum (Ta) has been investigated to 100 GPa and 3,000 K using the first-principles molecular dynamics method. A large volume dependence of the thermal pressure of Ta was revealed from the analysis of our data. A significant temperature dependence of the calculated effective Grüneisen parameters was confirmed at high pressures. This indicates that the conventional approach to analyze thermal properties using the Mie-Grüneisen approximation is likely to have a significant uncertainty in determining the equation of state for Ta, and that an intrinsic anharmonicity should be considered to analyze the equation of state.
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spelling pubmed-27901122010-01-07 First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum Ono, Shigeaki Int J Mol Sci Article The equation of state of tantalum (Ta) has been investigated to 100 GPa and 3,000 K using the first-principles molecular dynamics method. A large volume dependence of the thermal pressure of Ta was revealed from the analysis of our data. A significant temperature dependence of the calculated effective Grüneisen parameters was confirmed at high pressures. This indicates that the conventional approach to analyze thermal properties using the Mie-Grüneisen approximation is likely to have a significant uncertainty in determining the equation of state for Ta, and that an intrinsic anharmonicity should be considered to analyze the equation of state. Molecular Diversity Preservation International (MDPI) 2009-11-20 /pmc/articles/PMC2790112/ /pubmed/20057949 http://dx.doi.org/10.3390/ijms10104342 Text en © 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Ono, Shigeaki
First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum
title First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum
title_full First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum
title_fullStr First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum
title_full_unstemmed First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum
title_short First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum
title_sort first-principles molecular dynamics calculations of the equation of state for tantalum
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2790112/
https://www.ncbi.nlm.nih.gov/pubmed/20057949
http://dx.doi.org/10.3390/ijms10104342
work_keys_str_mv AT onoshigeaki firstprinciplesmoleculardynamicscalculationsoftheequationofstatefortantalum

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