[HTML][HTML] Vacancy formation free energy in concentrated alloys: Equilibrium vs. random sampling
Abstract Special Quasi-random Structures (SQSs) are often used to model disordered alloys
in small simulation cells. Yet, SQS-based sampling yields defect formation energies that do …
in small simulation cells. Yet, SQS-based sampling yields defect formation energies that do …
Targeting the partition function of chemically disordered materials with a generative approach based on inverse variational autoencoders
Computing atomic-scale properties of chemically disordered materials requires an efficient
exploration of their vast configuration space. Traditional approaches such as Monte Carlo or …
exploration of their vast configuration space. Traditional approaches such as Monte Carlo or …