758 citations · 2.5k across the 23 of their papers we have counts for
23 papers
Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. II. Application to two-dimensional systems
Y. Mishin
In Part I of this work, we proposed a stochastic model describing solute interactions with stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems.…
Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. I. Model formulation and application to one-dimensional systems
Y. Mishin
A simple stochastic model of solute drag by moving grain boundaries (GBs) is presented. Using a small number of parameters, the model describes solute interactions with GBs and cap…
Atomistic modeling of metal-nonmetal interphase boundary diffusion
Ian Chesser, Raj Koju, Akshay Vellore +1
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ce…
Point defect avalanches mediate grain boundary diffusion
Ian Chesser, Yuri Mishin
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circu…
Machine-learning interatomic potentials for materials science
Y. Mishin
Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional p…
Development of a physically-informed neural network interatomic potential for tantalum
Yi-Shen Lin, Ganga P. Purja Pun, Yuri Mishin
Large-scale atomistic simulations of materials heavily rely on interatomic potentials, which predict the system energy and atomic forces. One of the recent developments in the fiel…
Development of a general-purpose machine-learning interatomic potential for aluminum by the physically-informed neural network method
G. P. Purja Pun, V. Yamakov, J. Hickman +2
Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) meth…
Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys
R. K. Koju, Y. Mishin
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or pre…
Relationship between grain boundary segregation and grain boundary diffusion in Cu-Ag alloys
R. K. Koju, Y. Mishin
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is k…
Direct atomistic modeling of solute drag by moving grain boundaries
R. K. Koju, Y. Mishin
We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion…
Solute drag and dynamic phase transformations in moving grain boundaries
Y. Mishin
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The m…
An atomistic view of grain boundary diffusion
Y. Mishin
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures whe…
Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride
D. L. Medlin, N. Yang, C. D. Spataru +2
Tetradymite-structured chalcogenides such as bismuth telluride Bi_{2}Te_{3} are of significant interest for thermoelectric energy conversion and as topological insulators. Dislocat…
Parallax: Sparsity-aware Data Parallel Training of Deep Neural Networks
Soojeong Kim, Gyeong-In Yu, Hojin Park +6
The employment of high-performance servers and GPU accelerators for training deep neural network models have greatly accelerated recent advances in deep learning (DL). DL framework…
An optimized interatomic potential for silicon and its application to thermal stability of silicene
G. P. Purja Pun, Y. Mishin
An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over exis…
Thermodynamic theory of equilibrium fluctuations
Y. Mishin
The postulational basis of classical thermodynamics has been expanded to incorporate equilibrium fluctuations. The main additional elements of the proposed thermodynamic theory are…
Phases, phase equilibria and phase rules in low-dimensional systems
Timofey Frolov, Yuri Mishin
We present a unified approach to thermodynamic description of one, two and three dimensional phases and phase transformations among them. The approach is based on a rigorous defini…
Segregation-induced phase transformations in grain boundaries
Timofey Frolov, Mark Asta, Yuri Mishin
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on…
Calculation of the gamma/gamma' interface free energy in the Ni-Al system by the capillary fluctuation method
Y. Mishin
Monte Carlo computer simulations with an embedded-atom potential are applied to study coherent gamma/gamma' interfaces in the Ni-Al system. The (100) interface free energy has been…
Molecular dynamics modeling of self-diffusion along a triple junction
Timofey Frolov, Yuri Mishin
We propose a computational procedure for creating a stable equilibrium triple junction (TJ) with controlled grain misorientations. We apply this procedure to construct a TJ between…
Structural phase transformations in metallic grain boundaries
Timofey Frolov, David L. Olmsted, Mark Asta +1
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive rese…
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…
Interatomic potentials for atomistic simulations of the Ti-Al system
Rajendra R. Zope, Y. Mishin
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as…