Bond-informed search for ordered configurations in multi-principal element alloys
Abstract
Ordered configurations in multi-principal element alloys (MPEAs) control their local structure and influence a broad range of mechanical and thermodynamic properties. Yet they are notoriously difficult to identify. Locating low-energy ordered candidates requires exploring a configurational space that grows combinatorially with the number of elements, and Monte Carlo searches driven by density-functional theory (DFT) need a new electronic-structure calculation at every trial step. Here we introduce MECx (Minimum Energy Configuration eXplorer), a framework that guides Monte Carlo searches with a surrogate energy model trained on configurations stratified in bond-count space. Applied to ternary, quaternary, and quinary BCC alloys using compact training sets of 100 DFT-labeled configurations, MECx identifies ordered configurations with lower energies than those found by direct DFT-based Monte Carlo within practical computational limits. These configurations exhibit distinct pair-specific ordering, including B2- and B32-like motifs, and undergo progressive disordering as temperature increases. The MPEA-trained models also transfer to selected binary subsystems without retraining. The resulting ordered configurations agree with those obtained by direct DFT-based Monte Carlo and produce experimentally distinguishable superlattice reflections in simulated neutron diffraction patterns.
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BibTeX
@misc{arora2026bondinformed,
title = {{Bond-informed search for ordered configurations in multi-principal element alloys}},
author = {Gaurav Arora and Alex Tai and Rodrigo Freitas and David Cereceda},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.21718},
eprint = {2610.21718},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.21718},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Bond-informed search for ordered configurations in multi-principal element alloys
AU - Gaurav Arora
AU - Alex Tai
AU - Rodrigo Freitas
AU - David Cereceda
PY - 2026
DA - 2026/10/15
PB - arXiv
DO - 10.48550/arxiv.2610.21718
UR - https://arxiv.org/abs/2610.21718
AB - Ordered configurations in multi-principal element alloys (MPEAs) control their local structure and influence a broad range of mechanical and thermodynamic properties. Yet they are notoriously difficult to identify. Locating low-energy ordered candidates requires exploring a configurational space that grows combinatorially with the number of elements, and Monte Carlo searches driven by density-functional theory (DFT) need a new electronic-structure calculation at every trial step. Here we introduce MECx (Minimum Energy Configuration eXplorer), a framework that guides Monte Carlo searches with a surrogate energy model trained on configurations stratified in bond-count space. Applied to ternary, quaternary, and quinary BCC alloys using compact training sets of 100 DFT-labeled configurations, MECx identifies ordered configurations with lower energies than those found by direct DFT-based Monte Carlo within practical computational limits. These configurations exhibit distinct pair-specific ordering, including B2- and B32-like motifs, and undergo progressive disordering as temperature increases. The MPEA-trained models also transfer to selected binary subsystems without retraining. The resulting ordered configurations agree with those obtained by direct DFT-based Monte Carlo and produce experimentally distinguishable superlattice reflections in simulated neutron diffraction patterns.
ER -