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

Kotmool, Komsilp; Li, Bing; Chakraborty, Sudip; Bovornratanaraks, Thiti; Luo, Wei; Mao, Ho-kwang; Ahuja, Rajeev

doi:10.1073/pnas.1612468113

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

Journal Article · Wed Sep 21 00:00:00 EDT 2016 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1612468113· OSTI ID:1331683

Kotmool, Komsilp ^[1]; Li, Bing ^[2]; Chakraborty, Sudip ^[3]; Bovornratanaraks, Thiti ^[4]; Luo, Wei ^[3]; Mao, Ho-kwang ^[5]; Ahuja, Rajeev ^[6]

Mahidol Wittayanusorn School, Nakhon Pathom (Thailand). Dept. of Physics; Thailand Center of Excellence in Physics, Bangkok (Thailand)
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
Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
Thailand Center of Excellence in Physics, Bangkok (Thailand); Chulalongkorn University, Bangkok (Thailand). Extreme Conditions Physics Research Lab., Dept. of Physics
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.
Uppsala Univ. (Sweden). Dept. of Physics and Astronomy; KTH Royal Inst. of Technology, Stockholm (Sweden)

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: NA0001974; FG02-99ER45775; PHD/0277/2552; RSA5880058

OSTI ID:: 1331683

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Vol. 113, Issue 40; 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: 11 works

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Role of relativity in high-pressure phase transitions of thallium Kotmool, Komsilp; Chakraborty, Sudip; Bovornratanaraks, Thiti Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep42983	journal	February 2017

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Related Subjects

36 MATERIALS SCIENCE
thallium
high pressure
phase transition
distorted face-centered cubic
first principle study

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

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References (26)

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