A review of quantitative phase-field crystal modeling of solid–liquid structures
E Asadi, M Asle Zaeem - Jom, 2015 - Springer
Phase-field crystal (PFC) is a model with atomistic-scale details acting on diffusive time
scales. PFC uses the density field as its order parameter, which takes a constant value in the …
scales. PFC uses the density field as its order parameter, which takes a constant value in the …
Generalized stacking fault energies, ductilities, and twinnabilities of CoCrFeNi-based face-centered cubic high entropy alloys
Abstract Effects of Cu, Mn, Al, Ti, Mo on generalized stacking fault energies, Rice-criterion
ductilities, and twinabilities of CoCrFeNi-based face-centered cubic high entropy alloys were …
ductilities, and twinabilities of CoCrFeNi-based face-centered cubic high entropy alloys were …
Two-phase solid–liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method
The two-phase solid–liquid coexisting structures of Ni, Cu, and Al are studied by molecular
dynamics (MD) simulations using the second nearest-neighbor (2NN) modified-embedded …
dynamics (MD) simulations using the second nearest-neighbor (2NN) modified-embedded …
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni
The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on
highly converged density-functional-theory (DFT) calculations for the three prototype face …
highly converged density-functional-theory (DFT) calculations for the three prototype face …
Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales
In this paper, molecular dynamics (MD) simulations based on the modified-embedded atom
method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively …
method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively …
A molecular dynamic study of nano-grinding of a monocrystalline copper-silicon substrate
Y Xu, M Wang, F Zhu, X Liu, Q Chen, J Hu, Z Lu… - Applied Surface …, 2019 - Elsevier
We performed molecular dynamics simulations to study the nano-grinding process of copper-
silicon with a single diamond abrasive grain. The Cu-Si model was based on the modified …
silicon with a single diamond abrasive grain. The Cu-Si model was based on the modified …
Impurity effect of Mg on the generalized planar fault energy of Al
Generalized planar fault energy (GPFE) curves are widely used to evaluate the deformation
behavior of metals and alloys. In the present work, a systematic analysis of the microscopic …
behavior of metals and alloys. In the present work, a systematic analysis of the microscopic …
Stacking Fault‐Enriched MoNi4/MoO2 Enables High‐Performance Hydrogen Evolution
Producing green hydrogen in a cost‐competitive manner via water electrolysis will make the
long‐held dream of hydrogen economy a reality. Although platinum‐based catalysts show …
long‐held dream of hydrogen economy a reality. Although platinum‐based catalysts show …
Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy
Strain-induced martensitic transformations can improve the strength and ductility of some
face centered cubic (FCC) metals and alloys. Irradiation-induced defects such as vacancies …
face centered cubic (FCC) metals and alloys. Irradiation-induced defects such as vacancies …
Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu
V Fotopoulos, R Grau-Crespo… - Physical Chemistry …, 2023 - pubs.rsc.org
Using grand canonical thermodynamic analysis with inputs from DFT calculations we
calculated equilibrium molar fractions of copper vacancies (VCu), H interstitials (Hi) and their …
calculated equilibrium molar fractions of copper vacancies (VCu), H interstitials (Hi) and their …