Efficient prediction of elastic properties of Ti0.5Al0.5N at elevated temperature using machine learning interatomic potential

F Tasnadi and F Bock and J Tidholm and AV Shapeev and IA Abrikosov, THIN SOLID FILMS, 737, 138927 (2021).

DOI: 10.1016/j.tsf.2021.138927

High-temperature thermal stability, elastic moduli and anisotropy are among the key properties, which are used in selecting materials for cutting and machining applications. The high computational demand of ab initio molecular dynamics (AIMD) simulations in calculating elastic constants of alloys promotes the development of alternative approaches. Machine learning concept grasped as hybride classical molecular dynamics and static first principles calculations have several orders less computational costs. Here we prove the applicability of the concept considering the recently developed moment tensor potentials (MTP), where moment tensors are used as material's descriptors which can be trained to predict the elastic constants of the prototypical hard coating alloy, Ti0.5Al0.5N at 900 K. We demonstrate excellent agreement between classical molecular dynamics simulations with MTPs and AIMD simulations. Moreover, we show that using MTPs one overcomes the inaccuracy issues present in approximate AIMD simulations of elastic constants of alloys.

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