High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study

Baker, Jason Lee; Wang, Gaoxue; Ulrich, Tashiema Lixona; White, Joshua Taylor; Batista, Enrique Ricardo; Yang, Ping; Roback, Robert Clifford; Park, Changyong; Xu, Hongwu

doi:10.1016/j.jnucmat.2020.152373

Title: High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study

Journal Article · Fri Jul 10 00:00:00 EDT 2020 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2020.152373· OSTI ID:1641561

^[1];

^[1]; Ulrich, Tashiema Lixona ^[1];

^[1];

^[1]; Park, Changyong ^[2];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

We present an integrated experimental and theoretical study of the structural behavior of U3Si5 at high-pressure conditions using angle-dispersive synchrotron X-ray diffraction (XRD) in a diamond anvil cell (DAC) and density functional theory (DFT) calculations. On increasing pressure, the ambient hexagonal structure of U3Si5 with space group P6/mmm remains stable up to 16.7 GPa, the maximum pressure tested with DAC. The bulk modulus and the a- and c-axial moduli of U3Si5 were experimentally determined to be 126 ± 4 GPa, 173 ± 8 GPa and 79.7 ± 4.3 GPa, respectively. Thus an anisotropy in the axial compressibility of U3Si5 is observed with its c-axis being more compressible than the a-axis. Our DFT calculation results are in general agreement with the experimental values, including reproducing the compressibility anisotropy. A comparison of the bulk modulus of U3Si5 to those of other U-Si compounds reveals a general trend that the bulk modulus of U-Si decreases with increasing U/(U+Si) ratio.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; AC02-06CH11357

OSTI ID:: 1641561

Alternate ID(s):: OSTI ID: 1712733; OSTI ID: 1810940

Report Number(s):: LA-UR-20-22625; TRN: US2202034

Journal Information:: Journal of Nuclear Materials, Vol. 540; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study

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