We gratefully acknowledge support from
the Simons Foundation and member institutions.
Full-text links:

Download:

Current browse context:

cond-mat.mtrl-sci

Change to browse by:

References & Citations

Bookmark

(what is this?)
CiteULike logo BibSonomy logo Mendeley logo del.icio.us logo Digg logo Reddit logo

Condensed Matter > Materials Science

Title: A collinear-spin machine learned interatomic potential for Fe$_{7}$Cr$_{2}$Ni alloy

Abstract: We have developed a new machine learned interatomic potential for the prototypical austenitic steel Fe$_{7}$Cr$_{2}$Ni, using the Gaussian approximation potential (GAP) framework. This new GAP can model the alloy's properties with close to density functional theory (DFT) accuracy, while at the same time allowing us to access larger length and time scales than expensive first-principles methods. We also extended the GAP input descriptors to approximate the effects of collinear spins (Spin GAP), and demonstrate how this extended model successfully predicts structural distortions due to antiferromagnetic and paramagnetic spin states. We demonstrate the application of the Spin GAP model for bulk properties and vacancies and validate against DFT. These results are a step towards modelling the atomistic origins of ageing in austenitic steels with higher accuracy.
Subjects: Materials Science (cond-mat.mtrl-sci)
Journal reference: Phys. Rev. Materials 8 (2024) 033804
DOI: 10.1103/PhysRevMaterials.8.033804
Cite as: arXiv:2309.08689 [cond-mat.mtrl-sci]
  (or arXiv:2309.08689v2 [cond-mat.mtrl-sci] for this version)

Submission history

From: Lakshmi Shenoy [view email]
[v1] Fri, 15 Sep 2023 18:28:40 GMT (1212kb,D)
[v2] Fri, 8 Mar 2024 10:27:13 GMT (423kb,D)

Link back to: arXiv, form interface, contact.