Exploring Cr and molten salt interfacial interactions for molten salt applications

Liu, Xiaoyang; Liu, Yang; Gibson, Luke D.; Ge, Mingyuan; Olds, Daniel; Leshchev, Denis; Bai, Jianming; Plonka, Anna M.; Halstenberg, Phillip; Zhong, Hui; Ghose, Sanjit; Lin, Cheng-Hung; Zheng, Xiaoyin; Xiao, Xianghui; Lee, Wah-Keat; Dai, Sheng; Samolyuk, German D.; Bryantsev, Vyacheslav S.; Frenkel, Anatoly I.; Chen-Wiegart, Yu-chen Karen

doi:10.1039/d4cp01122h

Title: Exploring Cr and molten salt interfacial interactions for molten salt applications

Journal Article · 22 May 2024 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/d4cp01122h · OSTI ID:2432563

Liu, Xiaoyang ^[1]; Liu, Yang ^[1];

^[2]; Ge, Mingyuan ^[3];

^[3]; Leshchev, Denis ^[3]; Bai, Jianming ^[3]; Plonka, Anna M. ^[4];

^[5]; Zhong, Hui ^[3]; Ghose, Sanjit ^[3]; Lin, Cheng-Hung ^[1]; Zheng, Xiaoyin ^[1]; Xiao, Xianghui ^[3]; Lee, Wah-Keat ^[3];

^[5];

^[2];

^[6];

^[7]

Stony Brook Univ., NY (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)

Molten salts play an important role in various energy-related applications such as high-temperature heat transfer fluids and reaction media. However, the extreme molten salt environment causes the degradation of materials, raising safety and sustainability challenges. A fundamental understanding of material–molten salt interfacial evolution is needed. This work studies the transformation of metallic Cr in molten 50/50 mol% KCl–MgCl₂via multi-modal in situ synchrotron X-ray nano-tomography, diffraction and spectroscopy combined with density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Notably, in addition to the dissolution of Cr in the molten salt to form porous structures, a δ-A15 Cr phase was found to gradually form as a result of the metal–salt interaction. This phase change of Cr is associated with a change in the coordination environment of Cr at the interface. DFT and AIMD simulations provide a basis for understanding the enhanced stability of δ-A15 Cr vs. bcc Cr, by revealing their competitive phase thermodynamics at elevated temperatures and probing the interfacial behavior of the molten salt at relevant facets. This study provides critical insights into the morphological and chemical evolution of metal–molten salt interfaces. Finally, the combination of multimodal synchrotron analysis and atomic simulation also offers an opportunity to explore a broader range of systems critical to energy applications.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Molten Salts in Extreme Environments (MSEE)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: SC0012704; AC02-05CH11231; AC05-00OR22725

OSTI ID:: 2432563

Report Number(s):: BNL--225940-2024-JAAM

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 32 Vol. 26; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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