Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials

Liang, Wenshuo; Lu, Guanzhong; Yu, Jianguo

doi:10.1016/j.jmst.2020.09.040

Cited by 43 publications

(28 citation statements)

References 27 publications

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“…Other DPs were developed to calculate transport properties of silicate in the mantle [144][145][146]. DPs were also employed in large-scale calculations of thermodynamic, transport, and structural properties in different molten salts [149][150][151][152][153][154][155][156][157].…”

Section: Multi-element Bulk Systemsmentioning

confidence: 99%

Deep potentials for materials science

Zhang²,

et al. 2022

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To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials, a new class of descriptions of atomic interactions has emerged and been widely applied; i.e., machine learning potentials (MLPs). One recently developed type of MLP is the Deep Potential (DP) method. In this review, we provide an introduction to DP methods in computational materials science. The theory underlying the DP method is presented along with a step-by-step introduction to their development and use. We also review materials applications of DPs in a wide range of materials systems. The DP Library provides a platform for the development of DPs and a database of extant DPs. We discuss the accuracy and efficiency of DPs compared with ab initio methods and empirical potentials.

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Section: Multi-element Bulk Systemsmentioning

confidence: 99%

Deep potentials for materials science

Zhang²,

et al. 2022

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“…Recently, a faster Drude-type model that includes some of the same ingredients as in these other more expensive models has also been successfully developed and applied to the case of MgCl 2 and its mixtures with KCl . A variety of articles based on machine-learning simulation schemes for molten salts have also recently appeared in the literature. − Advances in computational models have come hand-in-hand with new experimental studies, ,,,− ,− and in some cases, the combination of these challenges strongly entrenched assumptions, for example the octahedral coordination of U 3+ , the tetrahedrality in coordination for Mg 2+ , , and other properties that collectively have influenced the literature for 30 years or more. ,− The works cited thus far are meant to provide some context and are not exhaustive or cover many of the most studied salts and their mixtures of which the eutectics are of special relevance.…”

Section: Introductionmentioning

confidence: 99%

A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids

2021

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High-temperature molten salt research is undergoing somewhat of a renaissance these days due to the apparent advantage of these systems in areas related to clean and sustainable energy harvesting and transfer. In many ways, this is a mature field with decades if not already a century of outstanding work devoted to it. Yet, much of this work was done with pioneering experimental and computational setups that lack the current day capabilities of synchrotrons and high-performance-computing systems resulting in deeply entrenched results in the literature that when carefully inspected may require revision. Yet, in other cases, access to isotopically substituted ions make those pioneering studies very unique and prohibitively expensive to carry out nowadays. There are many review articles on molten salts, some of them cited in this perspective, that are simply outstanding and we dare not try to outdo those. Instead, having worked for almost a couple of decades already on their low-temperature relatives, the ionic liquids, this is the perspective article that some of the authors would have wanted to read when embarking on their research journey on high-temperature molten salts. We hope that this will serve as a simple guide to those expanding from research on ionic liquids to molten salts and vice versa , particularly, when looking into their bulk structural features. The article does not aim at being comprehensive but instead focuses on selected topics such as short- and intermediate-range order, the constraints on force field requirements, and other details that make the high- and low-temperature ionic melts in some ways similar but in others diametrically opposite.

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“…In addition, the Behler–Parrinello NN (BP-NN) model uses hand-crafted local symmetry functions as descriptors, requiring human intervention. The recent studies using the ML force field (ML-FF) on molten salt systems showed that the predicted local structure, thermophysical properties, and transport properties of some alkaline agree well with the AIMD and experimental results, − suggesting that these properties can be accurately predicted using the ML-FF-based MD simulations.…”

Section: Introductionmentioning

confidence: 63%

Coordination and Thermophysical Properties of Transition Metal Chlorocomplexes in LiCl–KCl Eutectic

Zhang

Fuller

2021

J. Phys. Chem. B

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Eutectic LiCl–KCl molten salt is often used in molten salt reactors as the primary coolant due to its high thermal capacity and high solubility of fission products. Thermophysical properties, such as density, heat capacity, and viscosity, are important parameters for engineering applications of molten salts but may be significantly influenced by metal solutes from corrosion of metallic structural materials. The behavior of the LiCl–KCl eutectic composition is well researched, yet the effects on these properties due to chlorocomplex formation from metals dissolved in the salt are less well known. These properties are often difficult to accurately measure from experimental methods due to the issues arising from the dissolved species, such as volatility. Here, we applied a combination of quantum mechanics molecular dynamics (QM-MD) and deep machine learning force field (DP-FF) molecular dynamics simulations to investigate the structural and thermophysical properties of LiCl–KCl eutectic as well as the influence of dissolved transition metal chlorocomplexes NiCl2 and CrCl3 at low concentrations. We find that the dissolution of Ni and Cr in the LiCl–KCl system forms the local tetrahedral (NiCl4)2– and octahedral (CrCl6)3– chlorocomplexes, respectively, which do not have a significant impact on the overall liquid salt structures. In addition, the thermodynamic properties including diffusion constant and specific heat capacity are not significantly affected by these chlorocomplexes. However, the viscosity significantly increases in the temperature range of 673–773 K. This study thus provides essential information for evaluating the effects of dissolved metals on the thermophysical and transport properties of molten salts.

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Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials

Cited by 43 publications

References 27 publications

Deep potentials for materials science

Deep potentials for materials science

A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids

Coordination and Thermophysical Properties of Transition Metal Chlorocomplexes in LiCl–KCl Eutectic

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