Order Parameter Engineering for Random Systems

G. Anand; Swarnava Ghosh; Markus Eisenbach

doi:10.1007/s44210-023-00015-x

Order Parameter Engineering for Random Systems

Advanced Computing for Chemistry and Mat

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

The chemical short-range order (CSRO) in crystalline materials influences the properties, and its effect is significant in the context of multicomponent materials. We propose a scheme for the CSRO parameter or ∆-parameter in terms of the number of like and unlike bonds in the multicomponent systems. The OPERA or Order Parameter Engineering for RAndom Systems scheme for semi-canonical and canonical ensembles is proposed. The proposed framework of ∆-parameter with OPERA framework can generate the single-phase supercell with desired CSRO without explicit energy calculations and provides a computationally efficient scheme for exploration of the CSRO. We demonstrate the applicability of the ∆-parameter as a scalar quantity for describing the CSRO in multicomponent alloys and oxides (FCC-CoCrNi, BCC-MoNbTaW, and (CoCuMgNiZn)O).

Original language	English
Pages (from-to)	271-284
Number of pages	14
Journal	High Entropy Alloys and Materials
Volume	1
Issue number	2
DOIs	https://doi.org/10.1007/s44210-023-00015-x
State	Published - Sep 2023

Funding

GA is thankful to National Param Supercomputing Facility for providing access to the Param Yuva II and Param Sidhi facility. This research used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05- 00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

Keywords

Chemical short-range order
High-entropy alloys
Order parameter
Thermodynamics

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10.1007/s44210-023-00015-x

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title = "Order Parameter Engineering for Random Systems",

abstract = "The chemical short-range order (CSRO) in crystalline materials influences the properties, and its effect is significant in the context of multicomponent materials. We propose a scheme for the CSRO parameter or ∆-parameter in terms of the number of like and unlike bonds in the multicomponent systems. The OPERA or Order Parameter Engineering for RAndom Systems scheme for semi-canonical and canonical ensembles is proposed. The proposed framework of ∆-parameter with OPERA framework can generate the single-phase supercell with desired CSRO without explicit energy calculations and provides a computationally efficient scheme for exploration of the CSRO. We demonstrate the applicability of the ∆-parameter as a scalar quantity for describing the CSRO in multicomponent alloys and oxides (FCC-CoCrNi, BCC-MoNbTaW, and (CoCuMgNiZn)O).",

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AU - Anand, G.

AU - Ghosh, Swarnava

AU - Eisenbach, Markus

N1 - Publisher Copyright: © The Author(s), under exclusive licence to Springer Science+Business Media, LLC 2023.

PY - 2023/9

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N2 - The chemical short-range order (CSRO) in crystalline materials influences the properties, and its effect is significant in the context of multicomponent materials. We propose a scheme for the CSRO parameter or ∆-parameter in terms of the number of like and unlike bonds in the multicomponent systems. The OPERA or Order Parameter Engineering for RAndom Systems scheme for semi-canonical and canonical ensembles is proposed. The proposed framework of ∆-parameter with OPERA framework can generate the single-phase supercell with desired CSRO without explicit energy calculations and provides a computationally efficient scheme for exploration of the CSRO. We demonstrate the applicability of the ∆-parameter as a scalar quantity for describing the CSRO in multicomponent alloys and oxides (FCC-CoCrNi, BCC-MoNbTaW, and (CoCuMgNiZn)O).

AB - The chemical short-range order (CSRO) in crystalline materials influences the properties, and its effect is significant in the context of multicomponent materials. We propose a scheme for the CSRO parameter or ∆-parameter in terms of the number of like and unlike bonds in the multicomponent systems. The OPERA or Order Parameter Engineering for RAndom Systems scheme for semi-canonical and canonical ensembles is proposed. The proposed framework of ∆-parameter with OPERA framework can generate the single-phase supercell with desired CSRO without explicit energy calculations and provides a computationally efficient scheme for exploration of the CSRO. We demonstrate the applicability of the ∆-parameter as a scalar quantity for describing the CSRO in multicomponent alloys and oxides (FCC-CoCrNi, BCC-MoNbTaW, and (CoCuMgNiZn)O).

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KW - High-entropy alloys

KW - Order parameter

KW - Thermodynamics

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Order Parameter Engineering for Random Systems

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