Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments

Density functional theory (DFT) calculations were performed on Al_xC_yCoFeMnNi multi-principal element alloys (MPEAs) to understand the influence of Al and C on the stacking-fault energy (SFE). C addition to CoFeMnNi resulted in increased SFE, while it decreased in Al-alloyed CoFeMnNi. For experimental verification, Al<sub...

Temperature-dependent phonon spectra of magnetic random solid solutions

A first-principles-based computational tool for simulating phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants due to magnetic excitations as well as due to chemical disorder into account. The developed approach correctly predicts the experimentally...

Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys

Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs) and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The endless possibilities to explore new alloys and the hope for better combinations of materials properties have stimulated a remarkable number of research works in...