Theory of metallic glasses. I. Electronic structures

Journal Article · Sat Dec 15 04:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.10878· OSTI ID:5818944

Ching, W Y; Zhao, Guanglin; He, Yi ^[1]

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1. Department of Physics, University of Missouri-Kansas City, Kansas City, MO (USA)

The electronic structures of three different metallic glasses, {ital a}-Ni, {ital a}-Mg{sub 1{minus}{ital x}}Zn{sub {ital x}}, and {ital a}-Cu{sub 1{minus}{ital x}}Zr{sub {ital x}}, are studied by means of the first-principles orthogonalized linear combinations of atomic orbitals (OLCAO) method. Large structural models containing 200 atoms each in a cubic cell with periodic boundary conditions are constructed using the Monte Carlo relaxation method and utilized in the calculation. Results on the density of states (DOS), partial DOS, localization index, effective atomic charges, etc., are presented and discussed. It is emphasized that local short-range order and intermediate-range order, as well as the orbital nature of the constituent atoms, are all important in determining the electronic structures of metallic glasses. Further calculations on metallic glasses with the OLCAO method and other applications of the present results are also discussed.

• DOE Contract Number: FG02-84ER45170
• OSTI ID: 5818944
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 42:17; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104 -- Metals & Alloys-- Physical Properties
656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
COPPER ALLOYS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY-LEVEL DENSITY
LCAO METHOD
MAGNESIUM ALLOYS
METALLIC GLASSES
METALS
MONTE CARLO METHOD
NICKEL
RELAXATION
TRANSITION ELEMENTS
ZINC ALLOYS
ZIRCONIUM ALLOYS