VTT Technical Research Centre of Finland Ltd
Ab initio calculations play important roles in guiding the design of high entropy alloy (HEA) compositions. It has been documented some materials intrinsic parameters or their combinations can be used as compass for searching for desired mechanical and functional properties. For example, stacking fault energy (SFE) and shear modulus are critical parameters for designing alloys with transformation-induced plasticity (TRIP) and twinning-induced plasticity (TWIP) effects. In the present work, ab initio calculations are adopted to scan phase thermodynamic stability, SFE, magnetic properties, and elastic constants, etc., over a large compositional space. The obtained results are discussed for the purpose of designing Co-free HEA binder phase for hard metal coating.
© 2026