First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure

Xinjun Sun; Changdong Liu; Yongliang Guo; Deyan Sun; Xuezhi Ke

doi:10.1016/j.physleta.2017.12.047

First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure

Xinjun Sun
, Changdong Liu
, Yongliang Guo
, Deyan Sun^*
, Xuezhi Ke

^*Corresponding author for this work

School of Physics and Electronic Science

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

12 Scopus citations

Abstract

The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the P6₃/mmc, and the B2 phases. A new phase of anti-TiP structure with the space group P6₃/mmc has been predicted. The calculated phase transition from the B1 to the P6₃/mmc occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.

Original language	English
Pages (from-to)	656-661
Number of pages	6
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	382
Issue number	9
DOIs	https://doi.org/10.1016/j.physleta.2017.12.047
State	Published - 9 Mar 2018

Keywords

Elastic properties
First-principles
Phase transition
Phonons
Thermodynamic properties

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10.1016/j.physleta.2017.12.047

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title = "First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure",

abstract = "The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the P63/mmc, and the B2 phases. A new phase of anti-TiP structure with the space group P63/mmc has been predicted. The calculated phase transition from the B1 to the P63/mmc occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.",

keywords = "Elastic properties, First-principles, Phase transition, Phonons, Thermodynamic properties",

author = "Xinjun Sun and Changdong Liu and Yongliang Guo and Deyan Sun and Xuezhi Ke",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

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doi = "10.1016/j.physleta.2017.12.047",

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T1 - First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure

AU - Sun, Xinjun

AU - Liu, Changdong

AU - Guo, Yongliang

AU - Sun, Deyan

AU - Ke, Xuezhi

PY - 2018/3/9

Y1 - 2018/3/9

N2 - The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the P63/mmc, and the B2 phases. A new phase of anti-TiP structure with the space group P63/mmc has been predicted. The calculated phase transition from the B1 to the P63/mmc occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.

AB - The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the P63/mmc, and the B2 phases. A new phase of anti-TiP structure with the space group P63/mmc has been predicted. The calculated phase transition from the B1 to the P63/mmc occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.

KW - Elastic properties

KW - First-principles

KW - Phase transition

KW - Phonons

KW - Thermodynamic properties

UR - https://www.scopus.com/pages/publications/85044390700

U2 - 10.1016/j.physleta.2017.12.047

DO - 10.1016/j.physleta.2017.12.047

M3 - 文章

AN - SCOPUS:85044390700

SN - 0375-9601

VL - 382

SP - 656

EP - 661

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 9

ER -

First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure

Abstract

Keywords

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