Ab initio calculation of the Pd-V fcc superstructure phase diagram with fourth nearest neighbor cluster interactions

Patrick D. Tepesch*, G. Ceder, C. Wolverton, D. De Fontaine

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Scopus citations

Abstract

The Monte Carlo technique was used to calculate the phase diagram of the fcc superstructures in the Pd-V system using up to fourth nearest neighbor, concentration independent, pair and multiplet interactions. The interactions were computed by the method of Direct Configurational Averaging using a Linearized Muffin-Tin Orbital Hamiltonian cast into the tight binding form. The phase diagram was computed with a fast Monte Carlo simulation technique using environment sampling. The two fcc ground states in experimental diagram are predicted to be stable. The computed transition temperatures are higher than those found experimentally.

Original languageEnglish (US)
Title of host publicationMaterials Theory and Modelling
PublisherPubl by Materials Research Society
Pages129-134
Number of pages6
Volume291
ISBN (Print)1558991867
StatePublished - Jan 1 1993
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: Nov 30 1992Dec 3 1992

Other

OtherProceedings of the Materials Research Society Symposium
CityBoston, MA, USA
Period11/30/9212/3/92

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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