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

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

Materials Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	Materials Theory and Modelling
Publisher	Publ by Materials Research Society
Pages	129-134
Number of pages	6
Volume	291
ISBN (Print)	1558991867
State	Published - Jan 1 1993
Event	Proceedings of the Materials Research Society Symposium - Boston, MA, USA Duration: Nov 30 1992 → Dec 3 1992

Other

Other	Proceedings of the Materials Research Society Symposium
City	Boston, MA, USA
Period	11/30/92 → 12/3/92

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials

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

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.",

author = "Tepesch, {Patrick D.} and G. Ceder and C. Wolverton and {De Fontaine}, D.",

year = "1993",

month = jan,

day = "1",

language = "English (US)",

isbn = "1558991867",

volume = "291",

pages = "129--134",

booktitle = "Materials Theory and Modelling",

publisher = "Publ by Materials Research Society",

note = "Proceedings of the Materials Research Society Symposium ; Conference date: 30-11-1992 Through 03-12-1992",

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TY - GEN

T1 - Ab initio calculation of the Pd-V fcc superstructure phase diagram with fourth nearest neighbor cluster interactions

AU - Tepesch, Patrick D.

AU - Ceder, G.

AU - Wolverton, C.

AU - De Fontaine, D.

PY - 1993/1/1

Y1 - 1993/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0027247033&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0027247033&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0027247033

SN - 1558991867

VL - 291

SP - 129

EP - 134

BT - Materials Theory and Modelling

PB - Publ by Materials Research Society

T2 - Proceedings of the Materials Research Society Symposium

Y2 - 30 November 1992 through 3 December 1992

ER -

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

Abstract

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ASJC Scopus subject areas

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