Structural Stability and Transformation of Pt-Ru Bimetallic Nano Clusters: A Study of Modified Embedded Atom Method

2011 ◽  
Vol 8 (2) ◽  
pp. 201-206
Author(s):  
H. B. Liu ◽  
E. Sosa ◽  
G. Carbajal-De la Torre ◽  
M. A. Espinosa-Medina
Keyword(s):  
Structural Stability ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Structural Stability and Thermal Transformation of Pt-Sn Bimetallic Nano Clusters

2010 ◽  
Vol 12 ◽  
pp. 131-138 ◽  
Author(s):  
H.B. Liu ◽  
Jorge Antonio Ascencio
Keyword(s):  
Solid Solution ◽  
Structural Stability ◽  
Density Functional ◽  
Surface Segregation ◽  
Thermal Transformation ◽  
Heating Process ◽  
Embedded Atom Method ◽  
Elemental Distribution ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

In this work, structural stability and thermal transformation of Pt-Sn bimetallic nano clusters are studied by molecular dynamics simulations, combined with the modified embedded atom method. For a more accurate description of the interatomic interactions, new Modified Embedded Atom Method alloying parameters for Pt-Sn are derived based on ab initio density functional theory calculations. The calculated Gibbs free energies of formation show that all kinds of structures are energetically favorable and the most stable structure is solid solution cluster, and then the core/shell, and eutectic-like cluster. For whatever compositions the eutectic-like clusters must transform into one pure Sn cluster and one Pt core/Sn shell cluster up to certain temperature during heating process, the Sn coverage on Pt core is dependent on its composition. For solid solution and Pt core/Sn shell or Sn core/Pt shell, once the structure forms, it can keep basically unchanged from the point of view of elemental distribution. Surface segregation is not apparent observed.

Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals

2021 ◽  
Vol 103 (9) ◽  
Author(s):  
Zachary H. Aitken ◽  
Viacheslav Sorkin ◽  
Zhi Gen Yu ◽  
Shuai Chen ◽  
Zhaoxuan Wu ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Fracture Behaviors ◽  
Modified Embedded Atom Method

scholarly journals An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

2014 ◽  
Vol 16 (13) ◽  
pp. 6233-6249 ◽  
Author(s):  
S. Nouranian ◽  
M. A. Tschopp ◽  
S. R. Gwaltney ◽  
M. I. Baskes ◽  
M. F. Horstemeyer
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Computationally Efficient ◽  
Saturated Hydrocarbons ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Extension of the computationally efficient modified embedded-atom method to hydrocarbons and polymers.

Modified embedded-atom method interatomic potential for theFe−Cualloy system and cascade simulations on pure Fe andFe−Cualloys

2005 ◽  
Vol 71 (18) ◽  
Author(s):  
Byeong-Joo Lee ◽  
Brian D. Wirth ◽  
Jae-Hyeok Shim ◽  
Junhyun Kwon ◽  
Sang Chul Kwon ◽  
...  
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

scholarly journals Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method

2014 ◽  
Vol 89 (9) ◽  
Author(s):  
Laalitha S. I. Liyanage ◽  
Seong-Gon Kim ◽  
Jeff Houze ◽  
Sungho Kim ◽  
Mark A. Tschopp ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

A modified embedded atom method interatomic potential for alloy SiGe

2010 ◽  
Vol 493 (1-3) ◽  
pp. 57-60 ◽  
Author(s):  
Gregory Grochola ◽  
Salvy P. Russo ◽  
Ian K. Snook
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

scholarly journals Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

2012 ◽  
Vol 85 (24) ◽  
Author(s):  
B. Jelinek ◽  
S. Groh ◽  
M. F. Horstemeyer ◽  
J. Houze ◽  
S. G. Kim ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Fe Alloys ◽  
Embedded Atom Method Potential
Sign in / Sign up

Export Citation Format

Share Document