Accurate <i>ab initio</i> modeling of solid solution strengthening in high entropy alloys

High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, combinatorially large variety compositions complex structure render them quite hard to study using conventional methods. In this work, we present computationally efficient methodology based on ab initio calculations within coherent potential approximation. To make predictive, apply an exchange-correlation correction equation state take into account thermal effects magnetic equilibrium volume. The approach shows good agreement available experimental data bulk properties solid solutions. As particular case, workflow is applied series iron-group HEA investigate their solution strengthening parameter-free model effective medium representation alloy. results reveal intricate interactions between alloy components, which analyze by means simple local bonding. Thanks its computational efficiency, can be used basis for adaptive learning optimal design HEA.