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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
Presentation Title ACE of Spades
Author(s) Ralf Drautz
On-Site Speaker (Planned) Ralf Drautz
Abstract Scope Atomic cluster expansion of sp- and d-element systems. The atomic cluster expansion (ACE) [1] provides a generalisation of the lattice cluster expansion [2] to arbitrary degrees of freedom, including continuous variables[3]. As the expansion is general, it is applicable to different materials and I will give examples for sp-valent semiconductors and d-valent transition metals, including magnetic iron. I will further discuss accuracy and computational expense of ACE and compare to other methods[4]. The efficiency of ACE means that phase diagrams can be obtained and I will present automated workflows for phase diagram computation. Finally, I will show that ACE can be fitted without user interference, so that parameterisations for many different materials can be obtained quickly. [1] Drautz, Phys. Rev. B 99 (2019) 014104 [2] Sanchez, Ducastelle, Gratias, Physica A 128(1984)334 [3] Drautz, Phys. Rev. B 102(2020)024104 [4] Lysogorskiy et al., npj Comput. Mater. 7(2021)97
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations


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