Distortions and stabilization of simple-cubic calcium at high pressure and low temperature

Mao, Wendy L.; Wang, Lin; Ding, Yang; Yang, Wenge; Liu, Wenjun; Kim, Duck Young; Luo, Wei; Ahuja, Rajeev; Meng, Yue; Sinogeikin, Stas; Shu, Jinfu; Mao, Ho-kwang

doi:10.1073/pnas.1005279107

Title: Distortions and stabilization of simple-cubic calcium at high pressure and low temperature

Journal Article · Thu Jun 10 00:00:00 EDT 2010 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1005279107· OSTI ID:1443068

Mao, Wendy L. ^[1]; Wang, Lin ^[2]; Ding, Yang ^[2]; Yang, Wenge ^[2]; Liu, Wenjun ^[3]; Kim, Duck Young ^[4]; Luo, Wei ^[5]; Ahuja, Rajeev ^[5]; Meng, Yue ^[2]; Sinogeikin, Stas ^[2]; Shu, Jinfu ^[6]; Mao, Ho-kwang ^[7]

SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States)
Carnegie Inst. of Washington, Argonne, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
Uppsala Univ. (Sweden); Cavendish Lab., Cambridge (United Kingdom)
Uppsala Univ. (Sweden); KTH Royal Inst. of Technology, Stockholm (Sweden)
Carnegie Inst. of Washington, Washington, DC (United States)
Carnegie Inst. of Washington, Argonne, IL (United States); Carnegie Inst. of Washington, Washington, DC (United States)

Ca-III, the first superconducting calcium phase under pressure, was identified as simple-cubic (sc) by previous X-ray diffraction (XRD) experiments. In contrast, all previous theoretical calculations showed that sc had a higher enthalpy than many proposed structures and had an imaginary (unstable) phonon branch. By using our newly developed submicrometer high-pressure single-crystal XRD, cryogenic high-pressure XRD, and theoretical calculations, we demonstrate that Ca-III is neither exactly sc nor any of the lower-enthalpy phases, but sustains the sc-like, primitive unit by a rhombohedral distortion at 300 K and a monoclinic distortion below 30 K. This surprising discovery reveals a scenario that the high-pressure structure of calcium does not go to the zero-temperature global enthalpy minimum but is dictated by high-temperature anharmonicity and low-temperature metastability fine-tuned with phonon stability at the local minimum.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF); Swedish National Infrastructure for Computing (SNIC); Uppsala Multidisciplinary Center for Advanced Computational Science

Grant/Contract Number:: AC02-76SF00515; SC0001057; AC02-06CH11357

OSTI ID:: 1443068

Report Number(s):: SLAC-PUB-14095

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Vol. 107, Issue 22; ISSN 0027-8424

Publisher:: National Academy of Sciences, Washington, DC (United States)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

Citation information provided by
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Characterization of the high-pressure superconductivity in the Pnma phase of calcium Szczęśniak, R.; Szczęśniak, D. physica status solidi (b), Vol. 249, Issue 11 https://doi.org/10.1002/pssb.201248032	journal	July 2012
Identification of superlattice structure $c I 16$ in the P-VI phase of phosphorus at 340 GPa and room temperature via x-ray diffraction Sugimoto, Toshiyuki; Akahama, Yuichi; Fujihisa, Hiroshi Physical Review B, Vol. 86, Issue 2 https://doi.org/10.1103/physrevb.86.024109	journal	July 2012
Solids, liquids, and gases under high pressure Mao, Ho-Kwang; Chen, Xiao-Jia; Ding, Yang Reviews of Modern Physics, Vol. 90, Issue 1 https://doi.org/10.1103/revmodphys.90.015007	journal	March 2018

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