PMID: 15245032Jul 13, 2004Paper

Reliable first-principles alloy thermodynamics via truncated cluster expansions

Physical Review Letters
Nikolai A Zarkevich, D D Johnson

Abstract

In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure calculations and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and effective cluster interactions, the CE is exact if infinite, but is tractable only if truncated. Yet until now a truncation procedure was not well defined and did not guarantee a reliable truncated CE. We present an optimal truncation procedure for CE basis sets that provides reliable thermodynamics. We then exemplify its importance in Ni3V, where the CE has failed unpredictably, and now show agreement to a range of measured values, predict new low-energy structures, and explain the cause of previous failures.

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Citations

Apr 19, 2005·Nature Materials·Gus L W HartAlex Zunger
Dec 17, 2015·Scientific Reports·Yanhui ZhangJingyang Wang
Mar 15, 2015·Physical Chemistry Chemical Physics : PCCP·Lin-Lin WangDuane D Johnson
Nov 9, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Zicong Marvin WongGuo Qin Xu
Oct 10, 2007·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Alejandro Díaz-OrtizRalf Drautz
Jul 22, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jefferson Zhe Liu, Alex Zunger
Mar 11, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Koretaka Yuge
Apr 24, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jin Hyun ChangTejs Vegge
Jan 21, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yanli WangJun Ni
Feb 17, 2017·The Journal of Chemical Physics·Hyunjun Ji, Yousung Jung
Mar 28, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Markus EisenbachXianglin Liu
Aug 10, 2017·The Journal of Chemical Physics·Emanuele VignolaPhilippe Sautet
Jan 21, 2019·The Journal of Chemical Physics·Xi Xu, Hong Jiang
Nov 21, 2014·Nano Letters·Lin-Lin WangDuane D Johnson

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