Permutation invariant neural network prediction of vacancy formation under deformation and varying chemical environment in FCC high entropy alloys

Vacancy formation energies govern diffusion, irradiation damage, phase stability, and dynamic failure in high-entropy alloys (HEAs), yet their strong dependence on local chemical environments and mechanical deformation makes atomistic ca…

Vacancy formation energies govern diffusion, irradiation damage, phase stability, and dynamic failure in high-entropy alloys (HEAs), yet their strong dependence on local chemical environments and mechanical deformation makes atomistic calculations prohibitively expensive for…