Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe

I Novikov, B Grabowski, F Körmann… - npj Computational …, 2022 - nature.com
We present the magnetic Moment Tensor Potentials (mMTPs), a class of machine-learning
interatomic potentials, accurately reproducing both vibrational and magnetic degrees of …

Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al

AS Kotykhov, K Gubaev, M Hodapp, C Tantardini… - Scientific Reports, 2023 - nature.com
We propose a machine-learning interatomic potential for multi-component magnetic
materials. In this potential we consider magnetic moments as degrees of freedom (features) …

Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials

X Wang, S Xu, WR Jian, XG Li, Y Su… - Computational Materials …, 2021 - Elsevier
The generalized stacking fault energies (GSFE) and Peierls stresses are strongly related to
the mechanical properties of refractory metals. In this work, the GSFE curves and Peierls …

Twinning and antitwinning in body-centered cubic metals

R Gröger, J Holzer, T Kruml - Computational Materials Science, 2023 - Elsevier
Deformation twinning in body-centered cubic (BCC) metals occurs by shearing the crystal
along {112} planes parallel to< 111> directions. One of these directions (twinning shear) …

Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion

E Clouet, B Bienvenu… - Comptes …, 2021 - comptes-rendus.academie-sciences …
We show here how density functional theory calculations can be used to predict the
temperatureand orientation-dependence of the yield stress of body-centered cubic (BCC) …

Integrated design of aluminum-enriched high-entropy refractory B2 alloys with synergy of high strength and ductility

J Qi, X Fan, DI Hoyos, M Widom, PK Liaw, J Poon - Science Advances, 2024 - science.org
Refractory high-entropy alloys (RHEAs) are promising high-temperature structural materials.
Their large compositional space poses great design challenges for phase control and high …

Ab initio informed yield criterion across body-centered cubic transition metals

B Bienvenu, L Dezerald, D Rodney, E Clouet - Acta Materialia, 2022 - Elsevier
Plasticity of body-centered cubic (bcc) metals is atypical at low temperatures, caused by the
important lattice friction of 1/2< 111> screw dislocations. In this paper, we present a yield …

Interplay between magnetic excitations and plasticity in body-centered cubic chromium

B Bienvenu, CC Fu, E Clouet - Physical Review B, 2023 - APS
The effect of finite-temperature magnetic excitations on the plasticity of body-centered cubic
chromium is studied. In chromium, the magnetic order is disrupted by the 1 2〈 111〉 Burgers …

[HTML][HTML] Atomistic to continuum mechanics description of crystal defects with dislocation density fields: Application to dislocations and grain boundaries

H Kharouji, L Dezerald, P Hirel, P Carrez… - International Journal of …, 2024 - Elsevier
The atomic structure of crystal defects such as dislocations, grain or phase boundaries,
control these defects' properties: their mobility, ability to cross-slip, or solute segregation …

Plastic deformation of magnetically isotropic Cr single crystals compressed at 77 K

J Holzer, Z Chlup, T Kruml, R Gröger - International Journal of Plasticity, 2021 - Elsevier
A series of compression tests at 77 K was carried out on chromium single crystals in
magnetically isotropic state to investigate the slip activity during the first 2–4% of plastic …