[HTML][HTML] Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum
Hydrogen embrittlement is a complex phenomenon, involving several length-and
timescales, that affects a large class of metals. It can significantly reduce the ductility and …
timescales, that affects a large class of metals. It can significantly reduce the ductility and …
Precision and efficiency in solid-state pseudopotential calculations
Despite the enormous success and popularity of density-functional theory, systematic
verification and validation studies are still limited in number and scope. Here, we propose a …
verification and validation studies are still limited in number and scope. Here, we propose a …
Theory of screw dislocation strengthening in random BCC alloys from dilute to “High-Entropy” alloys
Random body-centered-cubic (BCC)“High Entropy” alloys are a new class of alloys, some
having high strength and good ductility at room temperature and some having exceptional …
having high strength and good ductility at room temperature and some having exceptional …
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron
We show that the Gaussian Approximation Potential (GAP) machine-learning framework can
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …
High-throughput computational screening for solid-state Li-ion conductors
We present a computational screening of experimental structural repositories for fast Li-ion
conductors, with the goal of finding new candidate materials for application as solid-state …
conductors, with the goal of finding new candidate materials for application as solid-state …
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 …
Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential
The plastic flow behavior of bcc transition metals up to moderate temperatures is dominated
by the thermally activated glide of screw dislocations, which in turn is determined by the …
by the thermally activated glide of screw dislocations, which in turn is determined by the …
Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method
SA Etesami, E Asadi - Journal of Physics and Chemistry of Solids, 2018 - Elsevier
Availability of a reliable interatomic potential is one of the major challenges in utilizing
molecular dynamics (MD) for simulations of metals at near the melting temperatures and …
molecular dynamics (MD) for simulations of metals at near the melting temperatures and …
Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field
Waterside anti-corrosion of Fe-based alloys is one of the great challenges for supercritical
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver
C Malica, A Dal Corso - Journal of Physics: Condensed Matter, 2020 - iopscience.iop.org
We present ab-initio calculations of the quasi-harmonic temperature dependent elastic
constants. The isothermal elastic constants are calculated at each temperature as second …
constants. The isothermal elastic constants are calculated at each temperature as second …