Studying the phase transition, thermal expansion, and heat capacity of technetium mononitride by first-principles calculations

Liu, Zi‐Jiang; Sun, Xiaowei; Song, Ting; Ma, Qin; Guo, Yuxue

doi:10.1016/j.cplett.2016.02.044

Cited by 5 publications

(1 citation statement)

References 20 publications

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“…As shown in Figure 4, there are two limit reference lines. This is because there are two Dulong–Petit limits ( C V = 3 nN A K B , where N A represents Avogadro's constant) [ 28 ] due to the absence of the Ti or B atoms in the TiB supercell studied in this work. The TiB supercell was used here only as a reference, and the values of C V (Ti 16 B 16 C V = 800 J mol −1 K −1 ) match well with the reported data, demonstrating that the obtained heat capacities under different pressures are reliable.…”

Section: Resultsmentioning

confidence: 99%

Impact of Point Defects and V Doping on the Thermodynamic Properties of TiB: First‐Principles Calculations

et al. 2023

Physica Status Solidi (b)

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In this work, the impact of point defects and V doped on the thermodynamic properties of TiB was calculated using the ultra‐soft pseudo‐potential approach of the plane wave based on the density functional theory (DFT). More specifically, based on the Quasi‐harmonic Debye model, the volume, heat capacity, thermal expansion coefficient, and Debye temperature of TiB with B‐vacancy, Ti‐vacancy, V substitutional doped, and V interstitial doped under high temperature and high pressure were systematically analyzed. From the calculated results, it was indicated that the presence of both types of vacancies leads to a decreasing trend for the volume. Particularly, the different forms of V doping could cause lattice distortion and affected supercell volume, whereas their volume was positively correlated with the temperature and negatively correlated with the pressure. The V interstitial doped led to an increased in both the constant volume heat capacity and the constant pressure heat capacity of TiB. In addition, regardless of the vacancy or doping‐based modification of TiB, its constant volume heat capacity increased with the temperature and approached the Dulong‐Petit limit, while the constant pressure heat capacity slowly decreased by increasing the pressure. The presence of vacancies also affected the thermal expansion coefficient of TiB, thereby regulated its high‐temperature ductility. The V interstitial doping approach was beneficial for improving the high‐temperature ductility of TiB, whereas substitutional doping was led to a decreasing trend at high pressure. The Debye temperature of TiB with vacancies was proven more sensitive to pressure changes than the temperature. On the contrary, the V doping had a significant impact on the Debye temperature of TiB, and the Debye temperature of TiB with interstitial V atoms was lower than that of TiB with substitutional V atoms, indicating that the interaction force between the substitutional atoms was higher than that of the interstitial sites.This article is protected by copyright. All rights reserved.

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Section: Resultsmentioning

confidence: 99%

Impact of Point Defects and V Doping on the Thermodynamic Properties of TiB: First‐Principles Calculations

et al. 2023

Physica Status Solidi (b)

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The mechanical and thermodynamic properties of ZrTM (TM=Fe, Ru and Os) intermetallics under pressure and temperature: A first-principles predictions

Bao

Kong

et al. 2020

Journal of Physics and Chemistry of Solids

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High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide

Bioud

Kassali

Sun

et al. 2018

Materials Chemistry and Physics

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Studying the phase transition, thermal expansion, and heat capacity of technetium mononitride by first-principles calculations

Cited by 5 publications

References 20 publications

Impact of Point Defects and V Doping on the Thermodynamic Properties of TiB: First‐Principles Calculations

Impact of Point Defects and V Doping on the Thermodynamic Properties of TiB: First‐Principles Calculations

The mechanical and thermodynamic properties of ZrTM (TM=Fe, Ru and Os) intermetallics under pressure and temperature: A first-principles predictions

High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide

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