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Nested sampling of materials’ potential energy surfaces : case study of Zirconium
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Marchant, George A. and Pártay, Lívia B. (2022) Nested sampling of materials’ potential energy surfaces : case study of Zirconium. In: 41st MaxEnt2022 Conference, Paris, France ; Hybrid, 18-22 Jul 2022. Published in: Physical Sciences Forum, 5 (1). doi:10.3390/psf2022005005
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Official URL: http://dx.doi.org/10.3390/psf2022005005
Abstract
The nested sampling (NS) method was originally proposed by John Skilling to calculate the evidence in Bayesian inference. The method has since been utilised in various research fields, and here we focus on how NS has been adapted to sample the Potential Energy Surface (PES) of atomistic systems, enabling the straightforward estimation of the partition function. Using two interatomic potential models of zirconium, we demonstrate the workflow and advantages of using nested sampling to calculate pressure-temperature phase diagrams. Without any prior knowledge of the stable phases or the phase transitions, we are able to identify the melting line, as well as the transition between the body-centred-cubic and hexagonal-close-packed structures.
Item Type: | Conference Item (Paper) | ||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||
Library of Congress Subject Headings (LCSH): | Zirconium , Phase transformations (Statistical physics), Potential energy surfaces, Entropy | ||||||
Journal or Publication Title: | Physical Sciences Forum | ||||||
Publisher: | MDPI | ||||||
Book Title: | MaxEnt 2022 | ||||||
Official Date: | 2 November 2022 | ||||||
Dates: |
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Volume: | 5 | ||||||
Number: | 1 | ||||||
Article Number: | 5 | ||||||
DOI: | 10.3390/psf2022005005 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Description: | Presented at the 41st International Workshop on Bayesian Inference and Maximum Entropy Methods in Science and Engineering, Paris, France, 18–22 July 2022. |
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Date of first compliant deposit: | 3 November 2022 | ||||||
Date of first compliant Open Access: | 3 November 2022 | ||||||
RIOXX Funder/Project Grant: |
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Conference Paper Type: | Paper | ||||||
Title of Event: | 41st MaxEnt2022 Conference | ||||||
Type of Event: | Conference | ||||||
Location of Event: | Paris, France ; Hybrid | ||||||
Date(s) of Event: | 18-22 Jul 2022 | ||||||
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