Monte Carlo Simulation of Alloy Phase Diagrams and Short-Range Order

1986 ◽  
pp. 12-16 ◽  
Author(s):  
K. Binder
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Phase Diagrams ◽  
Short Range ◽  
Short Range Order ◽  
Range Order

scholarly journals Size-dependent phase diagrams of metallic alloys: A Monte Carlo simulation study on order–disorder transitions in Pt–Rh nanoparticles

2012 ◽  
Vol 3 ◽  
pp. 1-11 ◽  
Author(s):  
Johan Pohl ◽  
Christian Stahl ◽  
Karsten Albe
Keyword(s):  
Monte Carlo ◽  
Phase Diagrams ◽  
Short Range ◽  
Short Range Order ◽  
Surface Segregation ◽  
Order Parameters ◽  
Range Order ◽  
Platinum Concentration ◽  
Monte Carlo Simulation Study ◽  
Size Dependent

Nanoparticles of Pt–Rh were studied by means of lattice-based Monte Carlo simulations with respect to the stability of ordered D022- and 40-phases as a function of particle size and composition. By thermodynamic integration in the semi-grand canonical ensemble, phase diagrams for particles with a diameter of 7.8 nm, 4.3 nm and 3.1 nm were obtained. Size-dependent trends such as the lowering of the critical ordering temperature, the broadening of the compositional stability range of the ordered phases, and the narrowing of the two-phase regions were observed and discussed in the context of complete size-dependent nanoparticle phase diagrams. In addition, an ordered surface phase emerges at low temperatures and low platinum concentration. A decrease of platinum surface segregation with increasing global platinum concentration was observed, when a second, ordered phase is formed inside the core of the particle. The order–disorder transitions were analyzed in terms of the Warren–Cowley short-range order parameters. Concentration-averaged short-range order parameters were used to remove the surface segregation bias of the conventional short-range order parameters. Using this procedure, it was shown that the short-range order in the particles at high temperatures is bulk-like.

Kinetic Monte Carlo simulation framework for chemical short-range order formation kinetics in a multi-principal-element alloy

2021 ◽  
Vol 198 ◽  
pp. 110670
Author(s):  
Zeqi Shen ◽  
Jun-Ping Du ◽  
Shuhei Shinzato ◽  
Yuji Sato ◽  
Peijun Yu ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Short Range ◽  
Short Range Order ◽  
Kinetic Monte Carlo ◽  
Range Order ◽  
Simulation Framework ◽  
Principal Element ◽  
Kinetic Monte Carlo Simulation ◽  
Formation Kinetics

Monte Carlo simulation of short range order relevant to CuAu

1985 ◽  
Vol 33 (2) ◽  
pp. 185-189 ◽  
Author(s):  
T.L. Polgreen
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Short Range ◽  
Short Range Order ◽  
Range Order

Interdiffusion in Short-Wavelength Modulated Materials Studied by Monte-Carlo Simulations

1987 ◽  
Vol 103 ◽  
Author(s):  
M. Atzmon
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Interdiffusion Coefficient ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
One Dimensional ◽  
Interdiffusion Process ◽  
Limiting Value ◽  
Modulation Wavelength

ABSTRACTInterdiffusion in a two-dimensional compositionally modulated lattice has been studied by Monte-Carlo simulations. In the initial stages, the interdiffusion coefficient has been observed to change with time due to the development of short-range order simultaneously with the interdiffusion process. When the short-range order parameter approached its limiting value, the diffusion coefficient approached a constant value. The dependence of the interdiffusion coefficient on the modulation wavelength does not agree with the prediction of one-dimensional theories. For ordering alloy systems, the effective interdiffusion coefficient is positive, i.e., an initially present modulation decays in time, for all wavelengths.

scholarly journals Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations

2008 ◽  
Vol 77 (13) ◽  
Author(s):  
Paul Erhart ◽  
Alfredo Caro ◽  
Magdalena Serrano de Caro ◽  
Babak Sadigh
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Lattice Monte Carlo

Reverse Monte Carlo investigation of the short-range order in α-VD0.8

2004 ◽  
Vol 363 (1-2) ◽  
pp. 214-221 ◽  
Author(s):  
M.H Sørby ◽  
A Mellergård ◽  
R.G Delaplane ◽  
A Wannberg ◽  
B.C Hauback ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Reverse Monte Carlo ◽  
Monte Carlo Investigation

Neutron-scattering and Monte Carlo study of short-range order and atomic interaction inNi0.89Cr0.11

1988 ◽  
Vol 37 (16) ◽  
pp. 9240-9248 ◽  
Author(s):  
W. Schweika ◽  
H.-G. Haubold
Keyword(s):  
Monte Carlo ◽  
Neutron Scattering ◽  
Short Range ◽  
Short Range Order ◽  
Monte Carlo Study ◽  
Range Order ◽  
Atomic Interaction

Monte Carlo computations on long- and short-range order in ordering binary alloys with vacancies

1980 ◽  
Vol 13 (28) ◽  
pp. 5207-5214 ◽  
Author(s):  
N A Stolwijk ◽  
H Bakker ◽  
M van Gend
Keyword(s):  
Monte Carlo ◽  
Short Range ◽  
Short Range Order ◽  
Binary Alloys ◽  
Range Order
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