ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Development of analytic bond-order potentials

Date: 25.06.2018
Place: 10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Aparna Subramanyam
Jan Jenke
Miroslav Čák
Ning Wang
Alvin Noe Ladines
Thomas Hammerschmidt
Ralf Drautz

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.

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