Recent progress in computational discovery of Heusler alloys

Abstract

Heusler alloy is an intermetallic alloy with a wide range of compositional space. Due to this compositional tunability, novel Heusler alloys have been studied for a variety of applications including permanent magnets, thermoelectric, and catalysis. Recently, computational approaches have been actively used to aid the fast discovery of novel Heusler alloys by identifying stable compositions with desired properties. In this mini-review, we briefly overview several computational approaches used for Heusler alloys, namely, density functional theory (DFT) calculations, high-throughput virtual screening (HTVS), and machine learning (ML) to further accelerate these screening processes. Future directions for the computational screening of Heusler alloy in other application fields are discussed.

SnSe: The rise of the ultrahigh thermoelectric performance material

“…100,101 For example, machine learning (ML) is a powerful means of exploring new materials and optimal chemical and processing conditions. 102 It has been applied to various research fields such as polymer materials, 103 molecular structure predictions, 104 perovskite structure predictions, 105 and new medicine developments. 106,107 Experimental and theoretical studies on phonon scattering, defect engineering, band structure modulation, and heterogeneous structure formation by doping and alloying have provided effective strategies to improve TE properties of materials.…”

“…With the rapid development of computer science and artificial intelligence, materials informatics provides a useful perspective for design and development of new materials based on information of materials 100,101 . For example, machine learning (ML) is a powerful means of exploring new materials and optimal chemical and processing conditions 102 . It has been applied to various research fields such as polymer materials, 103 molecular structure predictions, 104 perovskite structure predictions, 105 and new medicine developments 106,107 .…”

A Study of the Magnetic Properties and Structure of Heusler Alloys Prepared by Arc-Melting Technique

“…Heusler alloys have been given two Co atoms sitting at equivalent sites and Co 1 , Co 2 , Ti, and Z atoms occupy the Wyckoff coordinates (Zawar et al, ). In the rare earth metals, the 3d have filled electrons that exhibit the magnetic properties of the Heusler alloys as a result of their magnetic moment found in a subsite with local symmetry for unit cell, such as in Pd 2 (Re)Sn, where (Re) represents heavy rare elements such as Tb and Lu; this sample also exhibits a strong magneto-crystalline anisotropy behavior (Zhou et al, 2006;Jin and Jung, 2022).…”

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

“…Several researchers from all over the world have focused on Heusler metals because of their tunable properties, including their high Curie temp, tunable electronics structure, acceptable semiconducting lattice parameter, and varied magnetic property. − Heusler alloy intermetallic compounds are attractive options for thermoelectric materials − and topological insulators. , They can also be used as shape-memory materials, spin-gapless semiconductors, and other forms of thermoelectric materials. − Heusler substances can be broadly categorized into half-Heusler, full-Heusler, and last, quaternary-Heusler. These structures’ stoichiometric configurations are XYZ, XY 2 Z, and XYMZ, in which X, Y, and M are typically transition metals and Z is the leading group component. − XY 2 Z, a full-Heusler configuration, settles in a cubic L2 1 arrangement (MnCu 2 Al-sample) with the spatial group Fm 3̅ m (# 225). ,, In this article, we will investigate the physical characteristics of one such type. LiGa 2 Ir Heusler is a relatively new intermetallic compound that has attracted attention in the scientific community due to its unique combination of physical and superconducting properties .…”