Transferable interatomic potential for aluminum from ambient conditions to warm dense matter

Kumar, Sandeep; Tahmasbi, Hossein; Ramakrishna, Kushal; Lokamani, Mani; Nikolov, Svetoslav Valeriev; Tranchida, Julien; Wood, Mitchell Anthony; Cangi, Attila

doi:10.1103/physrevresearch.5.033162

Title: Transferable interatomic potential for aluminum from ambient conditions to warm dense matter

Journal Article · 05 September 2023 · Physical Review Research

DOI: https://doi.org/10.1103/physrevresearch.5.033162 · OSTI ID:1998821

^[1];

^[1]; Lokamani, Mani ^[2]; Nikolov, Svetoslav Valeriev ^[3]; Tranchida, Julien ^[4]; Wood, Mitchell Anthony ^[3];

^[1]

Center for Advanced Systems Understanding (CASUS), Görlitz (Germany); Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden (Germany)
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden (Germany)
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
CEA, DES, IRESNE, DEC, SESC, LM2C, Saint-Paul-Lez-Durance (France)

We present a study on the transport and material properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena in warm dense matter, but these potentials have often been calibrated for a narrow range of temperatures and pressures. In contrast, we train a single ML-IAP over a wide range of temperatures, using density functional theory molecular dynamics (DFT-MD) data. Our approach overcomes the computational limitations of DFT-MD simulations, enabling us to study the transport and material properties of matter at higher temperatures and longer time scales. We demonstrate the ML-IAP transferability across a wide range of temperatures using molecular dynamics by examining the ionic part of thermal conductivity, shear viscosity, self-diffusion coefficient, sound velocity, and structure factor of aluminum up to about 60000 K, where we find good agreement with previous theoretical data.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: German Federal Ministry of Education and Research (BMBF); USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1998821

Report Number(s):: SAND--2025-02986J

Journal Information:: Physical Review Research, Journal Name: Physical Review Research Journal Issue: 3 Vol. 5; ISSN 2643-1564

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Ab initio molecular dynamics
High-energy-density plasmas
Interatomic & molecular potentials
Machine learning
Materials modeling
Molecular dynamics
Warm-dense matter

Title: Transferable interatomic potential for aluminum from ambient conditions to warm dense matter

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