Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session Z43: Large-Scale First Principles Atomistic Simulation: Recent Advances and New Challenges
11:30 AM–2:30 PM,
Friday, March 18, 2022
Room: McCormick Place W-375B
Sponsoring
Units:
DCOMP GDS GSCCM
Chair: Ivan Oleynik, University of South Florida; Aidan Thompson, Sandia National Laboratories
Abstract: Z43.00001 : Automated parameterization of the atomic cluster expansion for predicting phase stability and mechanical properties
11:30 AM–12:06 PM
Presenter:
Ralf Drautz
(ICAMS)
Author:
Ralf Drautz
(ICAMS)
Three factors are critical for obtaining accurate and transferable ACE, (i) an extensive, diverse and high-quality reference dataset, (ii) a robust and efficient training procedure, and (iii) a thorough validation including assessment of uncertainty. I will show how our parameterization strategy incorporates the three factors and enables near automatic construction and convergence of ACE. I will then discuss ACE for a number of elements, compounds and molecules and review their properties against reference data. Analysis of mechanical properties and automated free energy and phase diagram calculations [5] will be presented. A perturbation analysis of uncertainties and limitations of the reference data enables error estimates for the phase diagrams.
[1] R. Drautz, Phys. Rev. B99, 014104 (2019).
[2] G. Dusson, M. Bachmayr, G. Csanyi, R. Drautz, S. Etter, C. van der Oord, and C. Ortner, (2020), arXiv:1911.03550v3.
[3] R. Drautz, Phys. Rev. B102, 024104 (2020).
[4] Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, M. Rinaldi, T. Hammerschmidt, M. Mrovec, A. Thompson, G. Csanyi, C. Ortner, et al., Npj Computational Materials (2021).
[5] S. Menon, Y. Lysogorskiy, J. Rogal, and R. Drautz, Phys. Rev. Materials 5, 103801 (2021).
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