Improvement of six-dimensional projection models for the atomic structure of quasicrystals. [Total energy of Ti-Mn]

Journal Article · Wed Apr 01 00:00:00 EST 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.7463· OSTI ID:7116267

Phillips, R ^[1]; Deng, H; Carlsson, A E ^[2]; Daw, M S ^[1]

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1. Sandia National Laboratories, Livermore, California 94550 (United States)
2. Washington University, St. Louis, Missouri 63130 (United States)

Many six-dimensional-to-three-dimensional projection models for quasicrystals yield reasonable agreement with diffraction experiments but are still energetically unfavorable. We describe a procedure for improving the energetics of these models based upon the filling of vacant spaces, Monte Carlo chemical decoration techniques, and structural relaxations. A simplified pair-potential calculation indicates that these procedures reduce the total energy of the Ti-Mn system by more than 0.25 eV/atom.

• DOE Contract Number: FG02-84ER45130
• OSTI ID: 7116267
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 45:13; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
MANGANESE ALLOYS
ELECTRONIC STRUCTURE
ENERGY
SPACE GROUPS
TITANIUM ALLOYS
ATOMIC MODELS
BINARY ALLOY SYSTEMS
BINDING ENERGY
CRYSTAL STRUCTURE
MONTE CARLO METHOD
ALLOY SYSTEMS
ALLOYS
MATHEMATICAL MODELS
360102* - Metals & Alloys- Structure & Phase Studies
665000 - Physics of Condensed Matter- (1992-)