Unveiling the thermodynamic driving forces for high entropy alloys formation through big data ab initio analysis

The fundamental thermodynamic driving forces beyond the existence of high entropy alloys (HEAs) are still not firmly understood. Here, using modeling combining ab initio computations with a regular solution model, we build database more than 100,000 BCC and FCC equimolar formed 27 common elements. We statistically study how enthalpic entropic contributions evolve number elements in random solid solution. commonly admitted rationalization stabilization HEAs due to growing importance is somewhat contradicted. Entropic favor mixing average, but both weaken as alloy increases. By adding binary intermetallics our analysis, conclude that specific chemical compositions prone form single phase need combine an enthalpically favorable their on given lattice absence strongly competing intermetallics.