Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 16: Functional Materials II
MM 16.6: Talk
Tuesday, March 10, 2026, 15:15–15:30, SCH/A216
Optimizing NiTi Interatomic Potentials Through Atomic Cluster Expansion — •Petr Šesták1,2, Petr Jaroš1, Miroslav Černý2, and Petr Sedlák1 — 1Institute of Thermomechanics Czech Academy of Sciences, Prague, Czechia — 2CEITEC, Brno University of Technology, Brno, Czechia
In this work, we present an interatomic potential for NiTi based on the Atomic Cluster Expansion, developed using the Pacemaker software package. We validate this potential by comparing it against the results of simulations using other interatomic potentials, quantum-mechanical calculations, as well as our own experimental data. Our quantum-mechanical calculations utilize density functional theory (DFT) within the generalized gradient approximation (GGA) to determine the ground-state structural, electronic, thermodynamic, and elastic properties of NiTi in low-temperature (martensitic) phase. The target properties include elastic constants, phonon spectra calculations, and vacancy formation energy. Specifically, the stress-strain method was employed to compute the full tensor of the second-order elastic constants and assess the mechanical stability of the studied phases, ensuring that the results are consistent with those obtained using other established potentials.
Keywords: shape memory alloys; NiTi; machine learning; molecular dynamics; twinning