Phonon properties of graphene derived from molecular dynamics simulations
A method that utilises atomic trajectories and velocities from molecular dynamics simulations
has been suitably adapted and employed for the implicit calculation of the phonon …
has been suitably adapted and employed for the implicit calculation of the phonon …
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …
long history background. A new interatomic potential for simulation of iron was created with …
Phase transitions in an Fe system containing a bcc/fcc phase boundary: An atomistic study
B Wang, HM Urbassek - Physical Review B—Condensed Matter and Materials …, 2013 - APS
Using molecular-dynamics simulation and the Meyer-Entel interaction potential, we
investigate the energetics and dynamics of the phase transformation in an Fe bicrystal …
investigate the energetics and dynamics of the phase transformation in an Fe bicrystal …
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 …
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron
A combined ab initio approach to calculate the thermodynamic properties of bcc iron
including vibrational, electronic, and magnetic free-energy contributions is derived. Special …
including vibrational, electronic, and magnetic free-energy contributions is derived. Special …
[HTML][HTML] A framework to model thermomechanical coupled of fracture and martensite transformation in austenitic microstructures
A fully thermomechanical coupled phase-field (PF) model is presented to investigate the
mechanism of austenite-to-martensite phase transformation (MPT) and crack initiation as …
mechanism of austenite-to-martensite phase transformation (MPT) and crack initiation as …
Role of vibrational entropy in the stabilization of the high-temperature phases of iron
The phonon dispersions of the bcc and fcc phases of pure iron (α-Fe, γ-Fe, and δ-Fe) at
ambient pressure were investigated close to the respective phase transition temperatures. In …
ambient pressure were investigated close to the respective phase transition temperatures. In …
Molecular-dynamics study of the α↔ γ phase transition in Fe–C
B Wang, E Sak-Saracino, N Gunkelmann… - Computational materials …, 2014 - Elsevier
Using molecular dynamics simulation, we study the austenitic and the martensitic solid–solid
phase transformation in the Fe–C system. Random alloys with C contents up to 1 at% are …
phase transformation in the Fe–C system. Random alloys with C contents up to 1 at% are …
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals
We propose a combined ab initio-spin quantum Monte Carlo (QMC) approach to compute
thermodynamic properties of magnetic materials by first principles. The key to the proposed …
thermodynamic properties of magnetic materials by first principles. The key to the proposed …
Molecular dynamics study of the α–γ phase transition in Fe induced by shear deformation
B Wang, HM Urbassek - Acta materialia, 2013 - Elsevier
Using classical molecular dynamics simulation and the Meyer–Entel interaction potential,
we study phase transitions in a biphasic body-centered cubic (bcc)/face-centered cubic Fe …
we study phase transitions in a biphasic body-centered cubic (bcc)/face-centered cubic Fe …