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Development of interatomic potential appropriate for simulation of dislocation migration in fcc Fe
Mikhail I. Mendelev, Valery Borovikov
Molecular dynamics (MD) simulation of dislocation migration requires semi-empirical potentials of the interatomic interaction. While there are many reliable semi-empirical potentia…
Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory
Yang Sun, Feng Zhang, Huajing Song +3
We investigated the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni50Zr50 alloy using the persistent embryo method and the classical nucleation theory. The…
Effects of dopants on the glass forming ability in Al-based metallic alloy
Yang Sun, Feng Zhang, Lin Yang +4
The effect of dopants on the metallic glass forming ability is usually considered based on analysis of changes in the liquid structure or thermodynamics. What is missing in such co…
Effect of Samarium doping on the nucleation of fcc-Aluminum in undercooled liquids
Yang Sun, Feng Zhang, Lin Yang +5
The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moder…
Effects of Grain Boundary Disorder on Yield Strength
Valery Borovikov, Mikhail I. Mendelev, Alexander H. King
It was recently reported that segregation of Zr to grain boundaries (GB) in nanocrystalline Cu can lead to the formation of disordered intergranular films [1,2]. In this study we e…
Observation of Al41Sm5: new evidence for structural hierarchy in Al-Sm alloys
Z. Ye, F. Meng, F. Zhang +9
Using an effective genetic algorithm, we uncover the structure of a metastable Al41Sm5 phase that supplements its family sharing similar short-range orders. The phase evolves upon…