625 citations · 1.2k across the 21 of their papers we have counts for
18 papers · 1 filter
Unveiling the effect of Ni on the formation and structure of Earth's inner core
Yang Sun, Mikhail I. Mendelev, Feng Zhang +5
Ni is the second most abundant element in the Earth's core. Yet, its effects on the inner core's structure and formation process are usually disregarded because of its electronic a…
Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition
Yang Sun, Mikhail I. Mendelev, Feng Zhang +5
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodyna…
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…
Effect of Ag and Zr solutes on dislocation emission from the Σ11(332)[110] symmetric tilt grain boundary in fcc Cu
Valery Borovikov, Mikhail I. Mendelev, Alexander H. King
Addition of solutes is commonly used to stabilize nanocrystalline materials against grain growth. However, segregating at grain boundaries, these solutes also affect the process of…
Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor
H. Song, Y. Sun, F. Zhang +3
While the role of the free energy barrier during nucleation is a text-book subject the importance of the kinetic factor is frequently underestimated. We obtained both quantities fr…
Solute effects on interfacial dislocation emission in nanomaterials: nucleation site competition and neutralization
Valery Borovikov, Mikhail I. Mendelev, Alexander H. King
Interfacial nucleation is the dominant process of dislocation generation during the plastic deformation of nano-crystalline materials. Solute additions intended to stabilize nano-c…
Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach
Yang Sun, Huajing Song, Feng Zhang +5
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed…
Unconventional phase selection in high-driven systems: A complex metastable structure prevails over simple stable phases
Zhuo Ye, Feng Zhang, Yang Sun +9
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei…
Effect of Stacking Fault Energy on Mechanism of Plastic Deformation in Nanotwinned FCC Metals
Valery Borovikov, Mikhail I. Mendelev, Alexander H. King +1
Starting from a semi-empirical potential designed for Cu, we developed a series of potentials that provide essentially constant values of all significant (calculated) materials pro…
Molecular Dynamics Study of Self-Diffusion in Zr
M. I. Mendelev, B. S. Bokstein
We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration…
Asperity contacts at the nanoscale: comparison of Ru and Au
Andrea Fortini, Mikhail I. Mendelev, Sergey Buldyrev +1
We develop and validate an interatomic potential for ruthenium based on the embedded atom method framework with the Finnis/Sinclair representation. We confirm that the new potentia…
Solid-Liquid Phase Diagrams for Binary Metallic Alloys: Adjustable Interatomic Potentials
H. -S. Nam, M. I. Mendelev, D. J. Srolovitz
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhe…
Development of an interatomic potential for phosphorus impurities in iron
G. J. Ackland, M. I. Mendelev, D. Srolovitz +2
We present the derivation of an interatomic potential for the iron phosphorus system based primarily on {\it ab initio} data. Transferrability in this system is extremely problemat…