Classical and machine learning interatomic potentials for BCC vanadium
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic
deformation behavior controlled by individual crystal lattice defects. Classical empirical and …
deformation behavior controlled by individual crystal lattice defects. Classical empirical and …
Superelasticity in bcc nanowires by a reversible twinning mechanism
Superelasticity (SE) in bulk materials is known to originate from the structure-changing
martensitic transition which provides a volumetric thermodynamic driving force for shape …
martensitic transition which provides a volumetric thermodynamic driving force for shape …
Universal function for grain boundary energies in bcc metals
O Chirayutthanasak, R Sarochawikasit, S Khongpia… - Scripta Materialia, 2024 - Elsevier
Constructing microstructure-property-processing relationships in polycrystalline metals
remains a challenge mainly due to the lack of quantitative relations between grain boundary …
remains a challenge mainly due to the lack of quantitative relations between grain boundary …
Molecular dynamics study of self-diffusion in bcc Fe
MI Mendelev, Y Mishin - Physical Review B—Condensed Matter and Materials …, 2009 - APS
A semiempirical interatomic potential for Fe was used to calculate the diffusivity in bcc Fe
assuming the vacancy and interstitial mechanisms of self-diffusion. Point-defect …
assuming the vacancy and interstitial mechanisms of self-diffusion. Point-defect …
Grain boundary segregation of interstitial and substitutional impurity atoms in alpha-iron
The macroscopic behavior of polycrystalline materials is influenced by the local variation of
properties caused by the presence of impurities and defects. The effect of these impurities at …
properties caused by the presence of impurities and defects. The effect of these impurities at …
Moving discrete breathers in bcc metals V, Fe and W
RT Murzaev, AA Kistanov, VI Dubinko… - Computational Materials …, 2015 - Elsevier
By means of molecular dynamics simulations it is demonstrated that moving discrete
breathers (DBs) can be excited in pure bcc metals such as V, Fe and W. For each of the …
breathers (DBs) can be excited in pure bcc metals such as V, Fe and W. For each of the …
Interatomic potential for uranium in a wide range of pressures and temperatures
DE Smirnova, SV Starikov… - Journal of Physics …, 2011 - iopscience.iop.org
Using the force-matching method we develop an interatomic potential that allows us to study
the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the …
the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the …
Multiscale modeling of crystal defects in structural materials
Defects in crystals influence and control many relevant material properties. It is essential to
employ multiscale modeling to understand structure and evolution of crystal defects. Most …
employ multiscale modeling to understand structure and evolution of crystal defects. Most …
Spherically localized discrete breathers in bcc metals V and Nb
KA Krylova, IP Lobzenko, AS Semenov… - Computational Materials …, 2020 - Elsevier
Discrete breathers (DBs), also called intrinsic localized modes (ILMs), are spatially localized,
large-amplitude vibrational modes in nonlinear lattices. Rod-like discrete breathers (DBs) …
large-amplitude vibrational modes in nonlinear lattices. Rod-like discrete breathers (DBs) …
Competition between phonon-vacancy and four-phonon scattering in cubic boron arsenide by machine learning interatomic potential
Point defects can strongly suppress the thermal conductivity κ of solid materials, which is
crucial for a broad range of applications, such as thermal management of electronic devices …
crucial for a broad range of applications, such as thermal management of electronic devices …