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) |
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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 |
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City | Boston, MA, USA |
Period | 11/30/92 → 12/3/92 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials