Atomic cluster expansion for a general-purpose interatomic potential of magnesium

E Ibrahim and Y Lysogorskiy and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 113801 (2023).

DOI: 10.1103/PhysRevMaterials.7.113801

We present a general-purpose parametrization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical prop- erties of bulk as well as defective Mg phases in excellent agreement with reference first-principles calculations. We demonstrate the computational efficiency and the predictive power of ACE by calculating properties of extended defects and by evaluating the P - T phase diagram covering temperatures up to 3000 K and pressures up to 80 GPa. We compare the ACE predictions with those of other interatomic potentials, including the embedded-atom method, an angular-dependent potential, and a recently developed neural network potential. The comparison reveals that ACE is the only model among the tested potentials that is able to predict correctly the phase diagram in close agreement with experimental observations.

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