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Abstract

Atomistic simulations of materials at extended time and length scales necessitate approximation of interatomic interactions due to the computational limitations of accurate quantum mechanical methods. Analytic bond-order potentials (BOPs) are an approach which treats the bond-breaking and bond-making in covalently bonded d-valent systems. In this work we present the systematic coarse graining of electronic structure to tight-binding and BOPs. We validate the transferability of the BOPs with a comprehensive set of different atomic environments. We further present diverse applications of BOPs for various transition metal systems such as superalloys, high-entropy alloys, and iron and its alloys.