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

@article{Kostiuchenko2018ImpactOL,
  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},
  year={2018}
}
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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References

SHOWING 1-10 OF 33 REFERENCES
Interplay between Lattice Distortions, Vibrations and Phase Stability in NbMoTaW High Entropy Alloys
TLDR
This work theoretically address how the B2-ordering impacts thermodynamic properties of BCC NbMoTaW and how the predicted ordering temperature itself is affected by vibrations, electronic excitations, lattice distortions, and relaxation energies.
Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W
In this article, we show that an effective Hamiltonian fit with first-principles calculations predicts that an order/disorder transition occurs in the high-entropy alloy Mo-Nb-Ta-W. Using the Alloy
Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin
From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying it on prototype
Prediction of Structure and Phase Transformations
This chapter introduces calculational methods that can be used for ab initio structure prediction in multicomponent alloy systems, with an emphasis on concepts relevant to high-entropy alloys.
Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body-centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of
Long-ranged interactions in bcc NbMoTaW high-entropy alloys
ABSTRACT We reveal that in a prototypical bcc high-entropy alloy NbMoTaW chemical interactions are long ranged and highly frustrated. We show that this is the reason that bcc solid solutions in
First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds
A binary substitutional system can exist in 2N configurations that can be formed by occupying any of the N sites of a lattice by either an A or a B atom. Substitutional configurations include
The rmodynamics From First Principles: Prediction Of Phase Diagrams And Materials Properties Using Density Functional Theor y
First principles calculations have become one of the main computational methods in condensed matter physics and physical chemistry due to their high degree of accuracy without the usage of any
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