26 citations · 55 across the 7 of their papers we have counts for
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Order-disorder duality of high entropy alloys extends non-linear optics
Valentin A. Milichko, Ekaterina Gunina, Nikita Kulachenkov +21
Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffecti…
Predicting the Curie temperature in substitutionally disordered alloys using a first-principles based model
Marian Arale Brännvall, Rickard Armiento, Björn Alling
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the C…
Evaluating and improving the predictive accuracy of mixing enthalpies and volumes in disordered alloys from universal pre-trained machine learning potentials
Luis Casillas-Trujillo, Abhijith S. Parackal, Rickard Armiento +1
The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calcul…
Predicting the Curie temperature of magnetic materials with automated calculations across chemistries and structures
Marian Arale Brännvall, Gabriel Persson, Luis Casillas-Trujillo +2
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We…
Phase stability of Fe from first-principles: atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration
Davide Gambino, Johan Klarbring, Björn Alling
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are…
Identification of materials with strong magneto-structural coupling using computational high-throughput screening
Luis Casillas-Trujillo, Rickard Armiento, Björn Alling
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of fr…
Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles
Davide Gambino, Björn Alling
In this work we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered…