The electronic structure of disordered alloys containing heavy elements-an improved calculational method illustrated by a study of a copper-gold alloy

1988 ◽  
Vol 18 (8) ◽  
pp. 1827-1837 ◽  
Author(s):  
B Ginatempo ◽  
J B Staunton
Keyword(s):  
Electronic Structure ◽  
Gold Alloy ◽  
Heavy Elements ◽  
Disordered Alloys ◽  
Calculational Method ◽  
Copper Gold

Local environment effects on the electronic structure of disordered alloys

1973 ◽  
Vol 3 (12) ◽  
pp. 2120-2125 ◽  
Author(s):  
F Brouers ◽  
F Ducastelle ◽  
F Gautier ◽  
J Van Der Rest
Keyword(s):  
Electronic Structure ◽  
Local Environment ◽  
Disordered Alloys ◽  
Environment Effects

Random Transfer Integrals and the Electronic Structure of Disordered Alloys.

1973 ◽  
Vol 30 (21) ◽  
pp. 1098-1098
Author(s):  
L. Schwartz ◽  
H. Krakauer ◽  
H. Fukuyama
Keyword(s):  
Electronic Structure ◽  
Disordered Alloys ◽  
Transfer Integrals

On the electronic structure of disordered alloys. I

Physica ◽  
1971 ◽  
Vol 56 (3) ◽  
pp. 297-311 ◽  
Author(s):  
A. Vanderbauwhede ◽  
P. Phariseau
Keyword(s):  
Electronic Structure ◽  
Disordered Alloys

MONTE CARLO CALCULATION OF ORDER-DISORDER PHASE DIAGRAM OF CU-AU

1993 ◽  
Vol 07 (08) ◽  
pp. 1731-1743 ◽  
Author(s):  
M. FAROOQ ◽  
FARID A. KHWAJA
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Gold Alloy ◽  
Configurational Energy ◽  
X Ray ◽  
Disorder Phase Transition ◽  
Theoretical Approaches ◽  
X Ray Scattering ◽  
Copper Gold ◽  
Traditional Approaches

The problem of order-disorder phase transition and phase diagram of the binary copper-gold alloy is analyzed using Monte-Carlo technique. Unlike traditional approaches, the interaction potentials used in our calculations are obtained from the experimental data of diffuse X-ray scattering for the system. The thermodynamic parameters such as configurational energy, specific heat and the order-disorder transition temperatures are calculated directly from the averages of these quantities over many different configurations after an initial equilbration period. The order-disorder phase diagram is constructed and compared with the experimental one, as well as with the results of some previous theoretical approaches.

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