Modelling of high-temperature order–disorder phase transitions of non-stoichiometric Mo₂C and Ti₂C from first principles

Abstract

We constructed a simple atomistic potential capable of accurately reproducing the energetics of the carbon vacancy arrangements in cubic Mo2C and Ti2C obtained from density functional theory (DFT) calculations.

Explainable GNN-Derived Structure-Property Relationships in Interstitial-Alloy Materials

“…As shown in Fig. 2a, CGNet performs better in the predictive task than the IPM of Borge et al [23] For MAE and RMSE, the values attained by the CGNet are lower than those from the IPM. In the case of the R 2 , all values of CGNet are higher.…”

“…This approach involves the identification of atomic ensembles that correlate with the desired property. For instance, Borge-Durán et al developed a potential for non-stoichiometric Mo 2 C and Ti 2 C. [23] The process of creating such potentials is a meticulous undertaking, often requiring the identification of specific fragments or sub-structures within the material that contribute to its potential energy. While this task remains within the scope of human capabilities, it is inherently slow and somewhat limited, as the human perception may not readily discern all the intricate subtleties present in the atomic arrangements.…”