Summary Abstract: Computer simulation of the surface segregation in binary alloys using the embedded atom method

1986 ◽  
Vol 4 (3) ◽  
pp. 761-762 ◽  
Author(s):  
S. M. Foiles
Keyword(s):  
Computer Simulation ◽  
Surface Segregation ◽  
Binary Alloys ◽  
Embedded Atom Method ◽  
Embedded Atom

Computer Simulation of ao Screw Dislocations in Ni3Al

1990 ◽  
Vol 213 ◽  
Author(s):  
T.A. Parthasarathy ◽  
D.M. Dimiduk ◽  
C. Woodward ◽  
D. Diller
Keyword(s):  
Computer Simulation ◽  
Screw Dislocation ◽  
Elastic Anisotropy ◽  
Elastic Interaction ◽  
Embedded Atom Method ◽  
Interaction Torque ◽  
Embedded Atom ◽  
Reduced Height ◽  
Plane Step ◽  
Simulation Results

ABSTRACTDissociation of the ao<110> screw dislocation in Ni3Al was studied using the embedded atom method of computer simulation. The dissociation occurred predominantly along the {111} plane, however, a {001}-plane step occurred in the APB at the center of the configuration. When a pair of ao/2<110> superpartials initially separated in the {111} plane was relaxed, the step formed once again but with a reduced height. When the pair was relaxed from larger distances the step was not formed. The results indicate that the elastic interaction “torque” due to elastic anisotropy is responsible for the formation of the {001} APB step. When a stress was applied to these dislocation configurations by simulation, results confirmed that the step in the APB and the octahedral cross-slipped-core dissociations can be significant barriers to glide of the screw dislocation.

MONTE CARLO SIMULATION OF THE SURFACE SEGREGATION OF Au75Pd25 AT (110) SURFACE USING AN ANALYTIC EMBEDDED ATOM METHOD

2007 ◽  
Vol 14 (03) ◽  
pp. 411-417 ◽  
Author(s):  
YU CHEN ◽  
SHUZHI LIAO
Keyword(s):  
Experimental Data ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Surface Segregation ◽  
Embedded Atom Method ◽  
Depth Profiles ◽  
The Third ◽  
Embedded Atom ◽  
Reconstructed Surface ◽  
Concentration Depth Profiles

The surface concentrations and concentration depth profiles to the (110) surface of an Au 75 Pd 25 alloy is studied by modified analytical embedded atom method (MAEAM) with the Monte Carlo simulations. The results indicate that Au enriched in the two topmost layers, but depleted in the third layer. The Au concentration in the non-reconstructed surface is less than that in the reconstructed surface. Au concentration in third layer of reconstructed surface, which is more agreement with experimental data in present simulations, is about 63% 61% and 55%, at 800K, 600K and 400K respectively. Thus the present simulations are helpful for a better understanding of surface segregation of AuPd alloys.

Analytic embedded-atom method approach to studying the surface segregation of Al–Mg alloys

2004 ◽  
Vol 221 (1-4) ◽  
pp. 408-414 ◽  
Author(s):  
Huiqiu Deng ◽  
Wangyu Hu ◽  
Xiaolin Shu ◽  
Bangwei Zhang
Keyword(s):  
Surface Segregation ◽  
Mg Alloys ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Method Approach ◽  
Al Mg Alloys

Monte Carlo simulation of the surface segregation of Pt–Pd and Pt–Ir alloys with an analytic embedded-atom method

2002 ◽  
Vol 517 (1-3) ◽  
pp. 177-185 ◽  
Author(s):  
Huiqiu Deng ◽  
Wangyu Hu ◽  
Xiaolin Shu ◽  
Lihua Zhao ◽  
Bangwei Zhang
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Surface Segregation ◽  
Embedded Atom Method ◽  
Embedded Atom

Atomistic Simulations of fcc Pt75Ni25 and Pt75Re25 Cubo-octahedral Nanoparticles

2004 ◽  
Vol 818 ◽  
Author(s):  
Guofeng Wang ◽  
M.A. Van Hove ◽  
P.N. Ross ◽  
M.I. Baskes
Keyword(s):  
Sandwich Structure ◽  
Surface Segregation ◽  
Atomistic Simulations ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Atomic Shell ◽  
Embedded Atom ◽  
The Monte Carlo Method ◽  
Equilibrium Structures ◽  
Modified Embedded Atom Method

AbstractWe have developed interatomic potentials for Pt-Ni and Pt-Re alloys within the modified embedded atom method (MEAM). Furthermore, we applied these potentials to study the equilibrium structures of Pt75Ni25 and Pt75Re25 nanoparticles at T=600 K using the Monte Carlo method. In this work, the nanoparticles are assumed to have disordered fcc cubo-octahedral shapes (terminated by {111} and {100} facets) and contain from 586 to 4033 atoms (corresponding to a diameter from 2.5 to 5 nm). It was found that, due to surface segregation, (1) the Pt75Ni25 nanoparticles form a surface-sandwich structure: the Pt atoms are enriched in the outermost and third atomic shells, while the Ni atoms are enriched in the second atomic shell; (2) the equilibrium Pt75Re25 nanoparticles adopt a core-shell structure: a Pt-enriched shell surrounding a Pt-deficient core.

Embedded-atom method calculations applied to surface segregation of PtNi single crystals

1993 ◽  
Vol 287-288 ◽  
pp. 366-370 ◽  
Author(s):  
H. Stadler ◽  
W. Hofer ◽  
M. Schmid ◽  
P. Varga
Keyword(s):  
Single Crystals ◽  
Surface Segregation ◽  
Embedded Atom Method ◽  
Embedded Atom

Computer Simulation of Grain Boundary in BCC Fe by Embedded Atom Method

1996 ◽  
Vol 204-206 ◽  
pp. 227-232 ◽  
Author(s):  
Ryuzo Watanabe ◽  
Atsushi Nogami ◽  
T. Matsumiya
Keyword(s):  
Computer Simulation ◽  
Grain Boundary ◽  
Embedded Atom Method ◽  
Embedded Atom
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