High-pressure phase transitions of TiN: an<i>ab initio</i>constant pressure study

Durandurdu, Murat

doi:10.1080/14786435.2015.1056855

Cited by 3 publications

(1 citation statement)

References 30 publications

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“…An anomalous volume behavior of TiN between 7.0 and 11.0 GPa was found [11], which was interpreted as a first order isostructural phase transition. Recently, a phase transformation between 35 GPa and 57 GPa was shown by the volume collapse of TiN [12].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure

Yang¹,

Zhu²,

Wei³

et al. 2017

Condens. Matter Phys.

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The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1) structure are analyzed in detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa. From the calculated dielectric constants, a first order isostructural phase transition between 29 and 30 GPa is found for TiN. The absorption spectra exhibit high values ranging from the far infrared region to the ultra-violet one. The anisotropy value of Young's modulus of TiN is smaller than that of c-BN at 0 GPa and the anisotropy of TiN clearly increases with an increase of pressure. The effects of pressure and temperature on the bulk modulus, Grüneisen parameter, Gibbs free energy, and Debye temperature are significant. The Grüneisen parameter of TiN is much larger than that of c-BN. At temperatures below 1000 K, TiN's heat capacity is much larger than that of c-BN.

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Section: Introductionmentioning

confidence: 99%

First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure

Yang¹,

Zhu²,

Wei³

et al. 2017

Condens. Matter Phys.

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Structural phase transition of BeTe: an ab initio molecular dynamics study

Alptekin

2017

J Mol Model

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Beryllium telluride (BeTe) with cubic zinc-blende (ZB) structure was studied using ab initio constant pressure method under high pressure. The ab initio molecular dynamics (MD) approach for constant pressure was studied and it was found that the first order phase transition occurs from the ZB structure to the nickel arsenide (NiAs) structure. It has been shown that the MD simulation predicts the transition pressure P more than the value obtained by the static enthalpy and experimental data. The structural pathway reveals MD simulation such as cubic → tetragonal → orthorhombic → monoclinic → orthorhombic → hexagonal, leading the ZB to NiAs phase. The phase transformation is accompanied by a 10% volume drop and at 80 GPa is likely to be around 35 GPa in the experiment. In the present study, our obtained values can be compared with the experimental and theoretical results. Graphical abstract The energy-volume relation and ZB phase for the BeTe.

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Phase transition of ZrN under pressure

Durandurdu

2019

Philosophical Magazine

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High-pressure phase transitions of TiN: anab initioconstant pressure study

Cited by 3 publications

References 30 publications

First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure

First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure

Structural phase transition of BeTe: an ab initio molecular dynamics study

Phase transition of ZrN under pressure

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