479 citations · 1.1k across the 19 of their papers we have counts for
19 papers
Dual phase patterning during a congruent grain boundary phase transition in elemental copper
Lena Frommeyer, Tobias Brink, Rodrigo Freitas +3
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal system…
Nucleation of Grain Boundary Phases
Ian S. Winter, Robert E. Rudd, Tomas Oppelstrup +1
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defe…
Twin-Boundary Structural Phase Transitions in Elemental Titanium
Mohammad S. Hooshmand, Ruopeng Zhang, Yan Chong +5
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural…
Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties
T. Frolov, D. L. Medlin, M. Asta
We analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB d…
Discovering Inorganic Electrides from an Automated Computational Screening
Qiang Zhu, Timofey Frolov, Kamal Choudhary
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for…
Computational Design of Flexible Electrides with Non-trivial Band Topology
Sheng-cai Zhu, Lei Wang, Jing-yu Qu +4
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we…
Free energy of grain boundary phases: Atomistic calculations for 5(310)[001] grain boundary in Cu
Rodrigo Freitas, Robert E. Rudd, Mark Asta +1
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic struct…
Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects
Timofey Frolov, Qiang Zhu, Tomas Oppelstrup +2
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of gra…
Grain boundary phases in bcc metals
T. Frolov, W. Setyawan, R. J. Kurtz +4
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the…
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
Qiang Zhu, Amit Samanta, Bingxi Li +2
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic mo…
Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system
Rodrigo Freitas, Timofey Frolov, Mark Asta
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized…
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface
Rodrigo Freitas, Timofey Frolov, Mark Asta
A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an exces…
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…
Effect of Interfacial Structural Phase Transitions on the Coupled Motion of Grain Boundaries: A Molecular Dynamics Study
Timofey Frolov
In this work the coupled motion of two different phases of Σ5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial st…
Capillary instability in nanowire geometries
T. Frolov, W. C. Carter, M. Asta
The vapor-liquid-solid (VLS) mechanism has been applied extensively as a framework for growing single-crystal semiconductor nanowires for applications spanning optoelectronic, sens…
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…
Step Free Energies at Faceted Solid-Liquid Interfaces from Equilibrium Molecular Dynamics Simulations
Timofey Frolov, Mark Asta
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application…
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…