High-pressure structural behavior and elastic properties of Ce2In and Ce3In: A combined in situ synchrotron X-ray diffraction and density functional theory study

被引：0

作者：

Strzelecki, Andrew C. ^{[1
,2
]}

Barman, Sajib K. ^{[2
]}

Couper, Samantha C. ^{[3
]}

Somayazulu, Maddury ^{[4
]}

Ryu, Young -Jay ^{[5
]}

Carlsen, Emma ^{[6
]}

Guo, Xiaofeng ^{[6
]}

Kenny-Benson, Curtis ^{[4
]}

Chariton, Stella ^{[5
]}

Prakapenka, Vitali ^{[5
]}

Euler, Garrett G. ^{[1
]}

Boukhalfa, Hakim ^{[1
]}

Phelan, W. Adam ^{[2
]}

Tobash, Paul H. ^{[2
]}

Arellano, David C. ^{[2
]}

Bauer, Eric D. ^{[7
]}

Hernandez, Sarah C. ^{[2
]}

Mitchell, Jeremy N. ^{[2
]}

Xu, Hongwu ^{[1
,8
,9
]}

机构：

[1] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA

[2] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA

[3] Los Alamos Natl Lab, Dynam Expt Div, Los Alamos, NM 87545 USA

[4] Argonne Natl Lab, High Pressure Collaborat Access Team, Xray Sci Div, Argonne, IL 60439 USA

[5] Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60439 USA

[6] Washington State Univ, Dept Chem, Pullman, WA 99164 USA

[7] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA

[8] Arizona State Univ, Sch Mol Sci, Tempe, AZ 85287 USA

[9] Arizona State Univ, Ctr Mat Universe, Tempe, AZ 85287 USA

来源：

INTERMETALLICS | 2024年 / 165卷

基金：

美国国家科学基金会;

关键词：

EQUATION-OF-STATE; GENERALIZED GRADIENT APPROXIMATION; CRYSTAL-STRUCTURE; SINGLE-CRYSTAL; CERIUM METAL; BULK MODULUS; INDIUM; VOLUME; CEIN3; SUPERCONDUCTIVITY;

D O I：

10.1016/j.intermet.2023.108134

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Across the cerium (Ce)-indium (In) binary phase diagram, there are five line compounds including Ce3In, Ce2In, Ce3In5, CeIn2 and CeIn3. So far, CeIn3 is the only compound whose high-pressure structural behavior and elastic properties have been studied in detail. In this work, we investigated the compression behavior of Ce3In and Ce2In at pressures up to 26.2 GPa using in situ high-pressure angle dispersive synchrotron powder X-ray diffraction (XRD). Our results indicate that Ce3In retains its Cu3Au-type structure in the pressure range investigated, whereas Ce2In undergoes a phase transformation from the Ni2In-type structure to an unidentified phase at similar to 4.6 GPa. Unit-cell parameters as a function of pressure were obtained by Rietveld analysis of XRD data. Unit cell volumes were fitted to a second order Birch-Murnaghan equation of state (EOS). The experimentally determined bulk moduli (K-0) of the two cerium indides are 50 +/- 3 GPa for Ce3In and 39.2 +/- 1.6 GPa for Ce2In. The zero-pressure compressibilites of the a-axis (beta(a,0)) for Ce3In is 6.67 (+/- 0.36) x 10(-3) GPa(-1) and of the a- and c-axis for Ce2In are beta(a,0) = 8.85 (+/- 0.39) x 10(-)(3) GPa(-1) and beta(c,0) = 9.26 (+/- 0.51) x 10(-3) GPa(-1), respectively. These results are in general agreement with those calculated by density functional theory (DFT + U) and open-source machine learning algorithms.

引用

页数：12

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