|About this Abstract
||MS&T21: Materials Science & Technology
||Probing Defect Properties and Behavior under Mechanical Deformation and Extreme Conditions
||A Statistical Approach for Atomistic Calculations of Vacancy Formation Energy and Chemical Potentials in Concentrated Solid-solution Alloys
||Yongfeng Zhang, Anus Manzoor, Chao Jiang , Dilpuneet Aidhy
|On-Site Speaker (Planned)
This talk presents a statistical approach for atomistic calculations of the vacancy formation energy in concentrated solid-solution alloys. Demonstrated using a random FeCrNi ternary alloy, a general formulation is given for applications in random, concentrated alloys with any numbers of components. The approach calculates the mean vacancy formation energy based on the total energies of a defect-free reference supercell and defected supercells each with a vacancy, without separate calculations for chemical potentials, avoiding the additional computation cost and the associated uncertainty. The chemical potential of each component can be back derived in a self-consistent manner to give the distribution of vacancy formation energy. It is also found that, with the same mean vacancy formation energy, a broader distribution may lead to a lower equilibrium vacancy concentration at a given temperature, indicating the critical importance of statistically obtaining the full distribution of vacancy formation energy.