論文

査読有り
2015年6月

Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC

PHYSICAL REVIEW B
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回数 : 83
  • Andrew Ian Duff
  • ,
  • Theresa Davey
  • ,
  • Dominique Korbmacher
  • ,
  • Albert Glensk
  • ,
  • Blazej Grabowski
  • ,
  • Joerg Neugebauer
  • ,
  • Michael W. Finnis

91
21
開始ページ
214311
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/PhysRevB.91.214311
出版者・発行元
AMER PHYSICAL SOC

Thermodynamic properties of ZrC are calculated up to the melting point (T-melt approximate to 3700 K), using density functional theory (DFT) to obtain the fully anharmonic vibrational contribution, and including electronic excitations. A significant improvement is found in comparison to results calculated within the quasiharmonic approximation. The calculated thermal expansion is in better agreement with experiment and the heat capacity reproduces rather closely a CALPHAD estimate. The calculations are presented as an application of a development of the upsampled thermodynamic integration using Langevin dynamics (UP-TILD) approach. This development, referred to here as two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD), is the inclusion of tailored interatomic potentials to characterize an intermediate reference state of anharmonic vibrations on a two-stage path of thermodynamic integration between the original DFT quasiharmonic free energy and the fully anharmonic DFT free energy. This approach greatly accelerates the convergence of the calculation, giving a factor of improvement in efficiency of similar to 50 in the present case compared to the original UP-TILD approach, and it can be applied to a wide range of materials.

Web of Science ® 被引用回数 : 57

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.91.214311
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000357089800002&DestApp=WOS_CPL
URL
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.214311
ID情報
  • DOI : 10.1103/PhysRevB.91.214311
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • Web of Science ID : WOS:000357089800002

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