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Title: Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na 3OBr and Na 4OI 2

Abstract

The structure stability under high pressure and thermal expansion behavior of Na 3OBr and Na 4OI 2, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temp. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na 3OBr and Na 4OI 2, resp. The cubic Na 3OBr structure and tetragonal Na 4OI 2 with intergrowth K 2NiF 4 structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na 4OI 2 exhibits nearly isotropic compressibility. Neg. thermal expansion was obsd. at low temp. range (20-80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined. and confirmed by first-principles calculations. among various possible polymorphisms qualitatively. The results provide in-depth understanding of the neg. thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [3];  [4];  [3];  [4]
  1. Univ. of Nevada, Las Vegas, NV (United States); Huanghe Science and Technology College, Henan (China); Carnegie Inst. of Washington, Argonne, IL (United States)
  2. Huanghe Science and Technology College, Henan (China)
  3. Carnegie Inst. of Washington, Argonne, IL (United States)
  4. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA), Office of Defense Science (NA-113)
OSTI Identifier:
1332788
Grant/Contract Number:  
NA0001982
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 119; Journal Issue: 2; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; sodium; crystal structure; high pressure; thermal expansion; x-ray diffraction

Citation Formats

Wang, Yonggang, Wen, Ting, Park, Changyong, Kenney-Benson, Curtis, Pravica, Michael, Yang, Wenge, and Zhao, Yusheng. Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2. United States: N. p., 2016. Web. doi:10.1063/1.4940020.
Wang, Yonggang, Wen, Ting, Park, Changyong, Kenney-Benson, Curtis, Pravica, Michael, Yang, Wenge, & Zhao, Yusheng. Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2. United States. doi:10.1063/1.4940020.
Wang, Yonggang, Wen, Ting, Park, Changyong, Kenney-Benson, Curtis, Pravica, Michael, Yang, Wenge, and Zhao, Yusheng. Thu . "Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2". United States. doi:10.1063/1.4940020. https://www.osti.gov/servlets/purl/1332788.
@article{osti_1332788,
title = {Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2},
author = {Wang, Yonggang and Wen, Ting and Park, Changyong and Kenney-Benson, Curtis and Pravica, Michael and Yang, Wenge and Zhao, Yusheng},
abstractNote = {The structure stability under high pressure and thermal expansion behavior of Na3OBr and Na4OI2, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temp. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na3OBr and Na4OI2, resp. The cubic Na3OBr structure and tetragonal Na4OI2 with intergrowth K2NiF4 structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na4OI2 exhibits nearly isotropic compressibility. Neg. thermal expansion was obsd. at low temp. range (20-80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined. and confirmed by first-principles calculations. among various possible polymorphisms qualitatively. The results provide in-depth understanding of the neg. thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.},
doi = {10.1063/1.4940020},
journal = {Journal of Applied Physics},
number = 2,
volume = 119,
place = {United States},
year = {2016},
month = {1}
}

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