Non-collinear magnetic atomic cluster expansion for iron
Abstract The Atomic Cluster Expansion (ACE) provides a formally complete basis for the
local atomic environment. ACE is not limited to representing energies as a function of atomic …
local atomic environment. ACE is not limited to representing energies as a function of atomic …
Elastic properties of AlxCrMnFeCoNi (0≤ x≤ 5) high-entropy alloys from ab initio theory
Using ab initio calculations, we investigate the elastic properties of paramagnetic Al x
CrMnFeCoNi (0≤ x≤ 5) high-entropy alloys (HEAs) in both body-centered cubic (bcc) and …
CrMnFeCoNi (0≤ x≤ 5) high-entropy alloys (HEAs) in both body-centered cubic (bcc) and …
MnxCr0. 3Fe0. 5Co0. 2Ni0. 5Al0. 3 high entropy alloys for magnetocaloric refrigeration near room temperature
High entropy alloys (HEAs) based on transition metals display rich magnetic characteristics,
however attempts on their application in energy efficient technologies remain scarce. Here …
however attempts on their application in energy efficient technologies remain scarce. Here …
[HTML][HTML] Lowering thermal expansion of Mg with the enhanced strength by Ca alloying
The influence of Ca on the thermal expansion and mechanical properties of Mg are
investigated in the present work. Alloying Ca is demonstrated to noticeably decrease the …
investigated in the present work. Alloying Ca is demonstrated to noticeably decrease the …
Effects of magnetic excitations and transitions on vacancy formation: Cases of fcc Fe and Ni compared to bcc Fe
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism
on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory …
on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory …
Machine learning approach for longitudinal spin fluctuation effects in bcc Fe at and under Earth-core conditions
We propose a machine learning approach to predict the shapes of the longitudinal spin
fluctuation (LSF) energy landscapes for each local magnetic moment. This approach allows …
fluctuation (LSF) energy landscapes for each local magnetic moment. This approach allows …
Thermal spin fluctuations in CoCrFeMnNi high entropy alloy
High entropy alloys based on 3d transition metals display rich and promising magnetic
characteristics for various high-technology applications. Understanding their behavior at …
characteristics for various high-technology applications. Understanding their behavior at …
[HTML][HTML] Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys
Aluminum and silicon are common alloying elements for tuning the stacking fault energy
(SFE) of high Mn steels. Today the theoretical investigations on the Fe-Mn-Al/Si systems …
(SFE) of high Mn steels. Today the theoretical investigations on the Fe-Mn-Al/Si systems …
Longitudinal spin fluctuations in bcc and liquid Fe at high temperature and pressure calculated with a supercell approach
D Gambino, M Arale Brännvall, A Ehn, Y Hedström… - Physical Review B, 2020 - APS
Investigating magnetic materials at realistic conditions with first-principles methods is a
challenging task due to the interplay of vibrational and magnetic degrees of freedom. The …
challenging task due to the interplay of vibrational and magnetic degrees of freedom. The …
Phase stability of Fe from first principles: Atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration
The calculation of free energies from first principles enables the prediction of phase stability
of materials with high accuracy; these calculations are complicated in magnetic materials by …
of materials with high accuracy; these calculations are complicated in magnetic materials by …