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Title: hcp-bcc transition and the free energies of the hcp and bcc structures of zirconium

Abstract

The absolute free energies of the hcp and bcc phases of zirconium have been calculated as a function of temperature by the Einstein-crystal method, using Monte Carlo simulations of a tight-binding model. The thermodynamic transition temperature of the hcp-bcc transition is found to be close to the transition temperature observed in constant-pressure molecular-dynamics simulations. The calculated value of the entropy difference of the hcp and bcc phases is in good agreement with the experimental value, taking into account the contribution of the electronic excitations. The temperature dependence of the enthalpy difference of the hcp and bcc phases is found to contribute considerably to the temperature dependence of the free-energy difference of the hcp and bcc phases.

Authors:
 [1]
  1. CEREM DTM Section de Recherche de Metallurgie Physique (SRMP), 91191 Gig-sur-Yvette CEDEX, France (FR) Centre d'Etude Nucleaires de Saclay, 91191 Gif-sur-Yvette CEDEX, France (FR)
Publication Date:
OSTI Identifier:
5493903
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (USA)
Additional Journal Information:
Journal Volume: 43:7; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ZIRCONIUM; CRYSTAL-PHASE TRANSFORMATIONS; FREE ENERGY; BCC LATTICES; HCP LATTICES; TEMPERATURE DEPENDENCE; TRANSITION TEMPERATURE; CRYSTAL LATTICES; CRYSTAL STRUCTURE; CUBIC LATTICES; ELEMENTS; ENERGY; HEXAGONAL LATTICES; METALS; PHASE TRANSFORMATIONS; PHYSICAL PROPERTIES; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENTS; 360102* - Metals & Alloys- Structure & Phase Studies; 360104 - Metals & Alloys- Physical Properties

Citation Formats

Salomons, E. hcp-bcc transition and the free energies of the hcp and bcc structures of zirconium. United States: N. p., 1991. Web. doi:10.1103/PhysRevB.43.6167.
Salomons, E. hcp-bcc transition and the free energies of the hcp and bcc structures of zirconium. United States. doi:10.1103/PhysRevB.43.6167.
Salomons, E. Fri . "hcp-bcc transition and the free energies of the hcp and bcc structures of zirconium". United States. doi:10.1103/PhysRevB.43.6167.
@article{osti_5493903,
title = {hcp-bcc transition and the free energies of the hcp and bcc structures of zirconium},
author = {Salomons, E},
abstractNote = {The absolute free energies of the hcp and bcc phases of zirconium have been calculated as a function of temperature by the Einstein-crystal method, using Monte Carlo simulations of a tight-binding model. The thermodynamic transition temperature of the hcp-bcc transition is found to be close to the transition temperature observed in constant-pressure molecular-dynamics simulations. The calculated value of the entropy difference of the hcp and bcc phases is in good agreement with the experimental value, taking into account the contribution of the electronic excitations. The temperature dependence of the enthalpy difference of the hcp and bcc phases is found to contribute considerably to the temperature dependence of the free-energy difference of the hcp and bcc phases.},
doi = {10.1103/PhysRevB.43.6167},
journal = {Physical Review, B: Condensed Matter; (USA)},
issn = {0163-1829},
number = ,
volume = 43:7,
place = {United States},
year = {1991},
month = {3}
}