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Title: High pressure-induced distortion in face-centered cubic phase of thallium

Abstract

The complex and unusual high-pressure phase transition of III-A (i.e. Al, Ga, and In) metals have been investigated in the last several decades because of their interesting periodic table position between the elements having metallic and covalent bonding. Here, our present first principles-based electronic structure calculations and experimental investigation have revealed the unusual distortion in face-centered cubic (f.c.c.) phase of the heavy element thallium (Tl) induced by the high pressure. We have predicted body-centered tetragonal (b.c.t) phase at 83 GPa using an evolutionary algorithm coupled with ab initio calculations, and this prediction has been confirmed with a slightly distorted parameter (2–√ × a-c)/c lowered by 1% using an angle-dispersive X-ray diffraction technique. The density functional theory (DFT)-based calculations suggest that s–p mixing states and the valence-core overlapping of 6s and 5d states play the most important roles for the phase transitions along the pathway h.c.p→f.c.c.→b.c.t.

Authors:
 [1];  [2];  [3];  [4];  [3];  [5];  [6]
  1. Mahidol Wittayanusorn School, Nakhon Pathom (Thailand). Dept. of Physics; Thailand Center of Excellence in Physics, Bangkok (Thailand)
  2. Carnegie Inst. of Washington, Argonne, IL (United States). High Pressure Synergetic Consortium; Center for High Pressure Science and Technology Advanced Research, Shanghai (China); Florida International Univ., Miami, FL (United States). Center for the Study of Matter at Extreme Conditions, Dept. of Mechanical and Materials Engineering
  3. Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
  4. Thailand Center of Excellence in Physics, Bangkok (Thailand); Chulalongkorn University, Bangkok (Thailand). Extreme Conditions Physics Research Lab., Dept. of Physics
  5. Carnegie Inst. of Washington, Argonne, IL (United States). High Pressure Synergetic Consortium; Center for High Pressure Science and Technology Advanced Research, Shanghai (China); Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
  6. Uppsala Univ. (Sweden). Dept. of Physics and Astronomy; KTH Royal Inst. of Technology, Stockholm (Sweden)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1331683
Grant/Contract Number:  
NA0001974; FG02-99ER45775; PHD/0277/2552; RSA5880058
Resource Type:
Accepted Manuscript
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 113; Journal Issue: 40; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
ENGLISH
Subject:
36 MATERIALS SCIENCE; thallium; high pressure; phase transition; distorted face-centered cubic; first principle study

Citation Formats

Kotmool, Komsilp, Li, Bing, Chakraborty, Sudip, Bovornratanaraks, Thiti, Luo, Wei, Mao, Ho-kwang, and Ahuja, Rajeev. High pressure-induced distortion in face-centered cubic phase of thallium. United States: N. p., 2016. Web. doi:10.1073/pnas.1612468113.
Kotmool, Komsilp, Li, Bing, Chakraborty, Sudip, Bovornratanaraks, Thiti, Luo, Wei, Mao, Ho-kwang, & Ahuja, Rajeev. High pressure-induced distortion in face-centered cubic phase of thallium. United States. doi:10.1073/pnas.1612468113.
Kotmool, Komsilp, Li, Bing, Chakraborty, Sudip, Bovornratanaraks, Thiti, Luo, Wei, Mao, Ho-kwang, and Ahuja, Rajeev. Wed . "High pressure-induced distortion in face-centered cubic phase of thallium". United States. doi:10.1073/pnas.1612468113. https://www.osti.gov/servlets/purl/1331683.
@article{osti_1331683,
title = {High pressure-induced distortion in face-centered cubic phase of thallium},
author = {Kotmool, Komsilp and Li, Bing and Chakraborty, Sudip and Bovornratanaraks, Thiti and Luo, Wei and Mao, Ho-kwang and Ahuja, Rajeev},
abstractNote = {The complex and unusual high-pressure phase transition of III-A (i.e. Al, Ga, and In) metals have been investigated in the last several decades because of their interesting periodic table position between the elements having metallic and covalent bonding. Here, our present first principles-based electronic structure calculations and experimental investigation have revealed the unusual distortion in face-centered cubic (f.c.c.) phase of the heavy element thallium (Tl) induced by the high pressure. We have predicted body-centered tetragonal (b.c.t) phase at 83 GPa using an evolutionary algorithm coupled with ab initio calculations, and this prediction has been confirmed with a slightly distorted parameter (2–√ × a-c)/c lowered by 1% using an angle-dispersive X-ray diffraction technique. The density functional theory (DFT)-based calculations suggest that s–p mixing states and the valence-core overlapping of 6s and 5d states play the most important roles for the phase transitions along the pathway h.c.p→f.c.c.→b.c.t.},
doi = {10.1073/pnas.1612468113},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 40,
volume = 113,
place = {United States},
year = {2016},
month = {9}
}

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Works referenced in this record:

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996