Impact of local lattice relaxations on phase stability and chemical ordering in bcc NbMoTaW high-entropy alloys explored by ab initio based machine-learning potentials

  title={Impact of local lattice relaxations on phase stability and chemical ordering in bcc NbMoTaW high-entropy alloys explored by ab initio based machine-learning potentials},
  author={Tatiana Kostiuchenko and Fritz Kormann and J{\"o}rg Neugebauer and Alexander V. Shapeev},
  journal={arXiv: Materials Science},
Recently, high-entropy alloys (HEAs) attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space. Ab initio calculations have emerged as a powerful approach that complements experiment. However, for multicomponent alloys existing approaches suffer from the chemical complexity involved. In this work, we implement a new method for studying HEAs computationally… 
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