Prediction on technetium triboride from first-principles calculations

Xiaojia Miao; Wandong Xing; Fanyan Meng; Rong Yu

doi:10.1016/j.ssc.2017.01.012

Prediction on technetium triboride from first-principles calculations

Xiaojia Miao
, Wandong Xing
, Fanyan Meng^*
, Rong Yu

^*Corresponding author for this work

University of Science and Technology Beijing
Tsinghua University

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

Taking the Tc-B binary system as an example, here we report the first-principles prediction on new phases of technetium borides, TcB₃, which has an unprecedented stoichiometry. Crystal structures, phase stability, electronic properties and mechanical properties of TcB₃ have been investigated using first-principles calculations. The hexagonal P6¯m2 structure (No.187) TcB₃ with a high value of hardness (29 GPa) is energetically stable against decomposition into other compounds under pressures above 4 GPa, indicating that TcB₃ can be synthesized above this pressure.

Original language	English
Pages (from-to)	40-45
Number of pages	6
Journal	Solid State Communications
Volume	252
DOIs	https://doi.org/10.1016/j.ssc.2017.01.012
State	Published - 1 Feb 2017
Externally published	Yes

Keywords

Convex hull
Elastic properties
Electronic structure
Phase stability

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10.1016/j.ssc.2017.01.012

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title = "Prediction on technetium triboride from first-principles calculations",

abstract = "Taking the Tc-B binary system as an example, here we report the first-principles prediction on new phases of technetium borides, TcB3, which has an unprecedented stoichiometry. Crystal structures, phase stability, electronic properties and mechanical properties of TcB3 have been investigated using first-principles calculations. The hexagonal P6¯m2 structure (No.187) TcB3 with a high value of hardness (29 GPa) is energetically stable against decomposition into other compounds under pressures above 4 GPa, indicating that TcB3 can be synthesized above this pressure.",

keywords = "Convex hull, Elastic properties, Electronic structure, Phase stability",

author = "Xiaojia Miao and Wandong Xing and Fanyan Meng and Rong Yu",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier Ltd",

year = "2017",

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doi = "10.1016/j.ssc.2017.01.012",

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T1 - Prediction on technetium triboride from first-principles calculations

AU - Miao, Xiaojia

AU - Xing, Wandong

AU - Meng, Fanyan

AU - Yu, Rong

PY - 2017/2/1

Y1 - 2017/2/1

N2 - Taking the Tc-B binary system as an example, here we report the first-principles prediction on new phases of technetium borides, TcB3, which has an unprecedented stoichiometry. Crystal structures, phase stability, electronic properties and mechanical properties of TcB3 have been investigated using first-principles calculations. The hexagonal P6¯m2 structure (No.187) TcB3 with a high value of hardness (29 GPa) is energetically stable against decomposition into other compounds under pressures above 4 GPa, indicating that TcB3 can be synthesized above this pressure.

AB - Taking the Tc-B binary system as an example, here we report the first-principles prediction on new phases of technetium borides, TcB3, which has an unprecedented stoichiometry. Crystal structures, phase stability, electronic properties and mechanical properties of TcB3 have been investigated using first-principles calculations. The hexagonal P6¯m2 structure (No.187) TcB3 with a high value of hardness (29 GPa) is energetically stable against decomposition into other compounds under pressures above 4 GPa, indicating that TcB3 can be synthesized above this pressure.

KW - Convex hull

KW - Elastic properties

KW - Electronic structure

KW - Phase stability

UR - https://www.scopus.com/pages/publications/85009775116

U2 - 10.1016/j.ssc.2017.01.012

DO - 10.1016/j.ssc.2017.01.012

M3 - 文章

AN - SCOPUS:85009775116

SN - 0038-1098

VL - 252

SP - 40

EP - 45

JO - Solid State Communications

JF - Solid State Communications

ER -

Prediction on technetium triboride from first-principles calculations

Abstract

Keywords

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