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 …

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 …

High entropy alloys (HEAs) based on transition metals display rich magnetic characteristics,
however attempts on their application in energy efficient technologies remain scarce. Here …

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 …

The thermodynamic properties of bcc and fcc iron phases are calculated at the temperature
of the polymorphic bcc–fcc phase transition using the method of calculating properties of a …

High entropy alloys based on 3d transition metals display rich and promising magnetic
characteristics for various high-technology applications. Understanding their behavior at …

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 …

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 …

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 …

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 …