Toward Discord: Code for Simulating Continuous Spin Systems

Morgan, Zachary; Ye, Feng

doi:10.1007/s11837-022-05273-5

Title: Toward Discord: Code for Simulating Continuous Spin Systems

Journal Article · 28 April 2022 · JOM. Journal of the Minerals, Metals & Materials Society

DOI: https://doi.org/10.1007/s11837-022-05273-5 · OSTI ID:1867781

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

A new computational tool to simulate classical spin systems with frustrated crystal structures is presented. Complementary single- and cluster-spin flip algorithms are implemented to calculate the diffuse scattering patterns, spin-pair correlations, and thermodynamic quantities. Test cases of geometrically frustrated kagome, pyrochlore, and cubic systems are detailed. Two recent scientific cases are also shown here. This new method, together with recent developments of the rmc-discord package (https://github.com/zjmorgan/rmc-discord), represent integrated and strategic step in a complete forward and reverse Monte Carlo framework discord.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1867781

Journal Information:: JOM. Journal of the Minerals, Metals & Materials Society, Vol. 74, Issue 6; ISSN 1047-4838

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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