Camino, Bruno;
Buckeridge, John;
Chancellor, Nicholas;
Catlow, C Richard A;
Ferrari, Anna Maria;
Warburton, Paul A;
Sokol, Alexey A;
(2025)
Exploring the thermodynamics of disordered materials with quantum computing.
Science Advances
, 11
(23)
, Article eadt7156. 10.1126/sciadv.adt7156.
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Abstract
Alloys, solid solutions, and doped systems are essential in technologies such as energy generation and catalysis, but predicting their properties remains challenging because of compositional disorder. As the concentration of components changes in a binary solid solution A(1−x)Bx, the number of possible configurations becomes computationally intractable. Algorithms used in classical optimization methods cannot avoid assessing high-energy states where, for example, simulated annealing is designed to initially spend computational effort. We introduce a scalable, practical, and accurate approach using quantum annealing to efficiently sample low-energy configurations of disordered materials, avoiding the need for excessive high-energy calculations. Our method includes temperature and simulates large unit cells, producing a Boltzmann-like distribution to identify thermodynamically relevant structures. We demonstrate this by predicting bandgap bowing in Al1−xGaxN and bulk modulus variations in Ta1−xWx, with results in excellent agreement with experiments.
| Type: | Article |
|---|---|
| Title: | Exploring the thermodynamics of disordered materials with quantum computing |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1126/sciadv.adt7156 |
| Publisher version: | https://doi.org/10.1126/sciadv.adt7156 |
| Language: | English |
| Additional information: | Copyright © 2025 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY). This is an open-access article distributed under the terms of the Creative Commons Attribution license (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10212604 |
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