Polymorphic phase transition for inverse-power-potential crystals keeping the first-order anharmonic correction to the free energy

Journal Article · Tue Feb 01 00:00:00 EST 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.3043· OSTI ID:5252149

Dubin, D H.E. ^[1]; Dewitt, H ^[2]

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1. Department of Physics, University of California at San Diego, La Jolla, California 92093-0319 (United States)
2. Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States)

An improved phase diagram for the polymorphic fcc-bcc phase transition of inverse-power-potential crystals is obtained through an exact analytic calculation of the crystalline free energy including the first-order [[ital O]([ital T][sup 2]), where [ital T] is the temperature] anharmonic term in the internal energy. The anharmonic correction reduces the region of bcc stability relative to the harmonic result, in qualitative agreement with recent Monte Carlo results for the 1/[ital r][sup 6] potential.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5252149
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 49:5; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANHARMONIC CRYSTALS
CRYSTAL-PHASE TRANSFORMATIONS
BCC LATTICES
FCC LATTICES
FREE ENERGY
PHASE DIAGRAMS
TEMPERATURE DEPENDENCE
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTALS
CUBIC LATTICES
DIAGRAMS
ENERGY
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
360602* - Other Materials- Structure & Phase Studies