Ab initio study on crystal structure and phase stability of ZrC<sub>2</sub> under high pressure*

Guo, Yanglong; Wei, Junhong; Liu, Xiao; Ke, Xuezhi; Jiao, Zhaoyong

doi:10.1088/1674-1056/abb3e7

Cited by 3 publications

(1 citation statement)

References 47 publications

(59 reference statements)

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“…Ab initio calculations The search for TiF 3 structures (1-4 formula units) was performed at pressures of 20 GPa and 50 GPa via an unbiased swarm intelligence based method, Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO), [44][45][46] which is designed to search for the most stable or metastable structures of given compounds. [47][48][49][50][51][52][53][54][55][56][57] Our first-principle calculations were based on density functional theory, [58] as implemented in the VASP package. [59] The core electrons were treated by the projector-augmented wave approximation, [60] and the exchange-correlation functional was given by the generalized gradient approximation parameterized by Perdew, Burke, and Ernzerhof.…”

Section: Methodsmentioning

confidence: 99%

Pressure-induced phase transition in transition metal trifluorides

Liu¹,

Xu²,

Lv³

et al. 2022

Chinese Phys. B

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As a fundamental thermodynamic variable, pressure can alter bonding patterns and drive phase transitions, leading to the creation of new high-pressure phases with exotic properties that are inaccessible at ambient pressure. Using swarm-intelligence structural prediction method, a phase transition of TiF3, from R-3c to Pnma phase, is predicted at high pressure, accompanied by the destruction of TiF6 octahedra and formation of TiF8 square antiprismatic units. Particularly, through laser-heated diamond anvil cell technique, the predicted Pnma phase of TiF3 is confirmed by high-pressure X-ray diffraction experiment. Furthermore, the in-situ electrical measurement indicates that the newly found Pnma phase has a semiconducting character, which is also consistent with electronic band structure calculations. We further show that this pressure-induced phase transition is a general phenomenon in ScF3, VF3, CrF3 and MnF3, offering valuable insights on the high-pressure phases in transition metal trifluorides.

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Section: Methodsmentioning

confidence: 99%

Pressure-induced phase transition in transition metal trifluorides

Liu¹,

Xu²,

Lv³

et al. 2022

Chinese Phys. B

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Doping effects on mechanical and thermodynamic properties of zirconium carbide systems: a first-principles study

Huang

Xu³

et al. 2021

Mater. Res. Express

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Zirconium carbide (ZrCx) is an important high temperature structural material, whose wide engineering applications are limited by carbon vacancies. Doping various impurity elements (O, B, etc) into ZrCx may lead to a significant change in its mechanical properties and thermodynamic properties behaviors. In this paper, based on the density functional theory, the effects of carbon vacancy contents and dopant on mechanical properties and deformation behaviors of zirconium carbide were discussed. With the increase of the carbon vacancy contents, the Young’s modulus, bulk modulus, and shear modulus decrease gradually. When the tensile strain is greater than 0.4, ZrC0.75 has stronger plasticity than ZrC0.875, ZrC0.9375 and ZrC. Furthermore, the mechanical properties of ZrC, ZrC0.75O0.25, ZrC0.75B0.25 and ZrC0.75 were studied. Compared with ZrC0.75, the mechanical properties of ZrC0.75O0.25 and ZrC0.75B0.25 are improved, and the mechanical properties of the systems are improved the most by doping O atoms. Based on the quasi-harmonic approximation, the influence of doping atoms on thermodynamic properties of ZrC0.75O0.25, ZrC0.75B0.25 and ZrC0.75 was also investigated. Doping O and B atoms in ZrC0.75 can improve the thermal conductivity at high temperature, and ZrC0.75B0.25 has the highest thermal conductivity. The results also show that the thermal properties of ZrC0.75 can be improved by doping O and B atoms. With the increase of temperature, ZrC0.75O0.25 has the largest thermal expansion.

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Phase transitions of palladium under dynamic shock compression

Liu¹,

Chen²,

Ling³

et al. 2022

Acta Phys. Sin.

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For palladium (Pd) as a typical high-pressure standard material, studying its structural changes and thermodynamic properties under extreme conditions is widely demanded and challenging. Particularly, the solid-solid phase transition process of Pd under shock loading is understood still scarcely. In this paper, using the classical molecular dynamics simulations with embedded atom method (EAM) based on the interatomic potential, we investigate the phase transition of single crystal Pd from atomic scale under shock loading. A series of structural features is observed in a pressure range of 0–375 GPa, revealing that the structure feature transforms from the initial face-centered cubic (FCC) structure to the stacking faults body-centered cubic (BCC) structure with hexagonal close-packed (HCP) structure, and finally complete melting. Under shock loading of <inline-formula><tex-math id="Z-20220123201122">\begin{document}$ \left\langle {100} \right\rangle $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211511_Z-20220123201122.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211511_Z-20220123201122.png"/></alternatives></inline-formula> oriented bulk Pd, we find the transformation to BCC structure can take place almost at 70.0 GPa, which is much lower than the previous static calculation result. In addition, we find that the phase transition depends on the direction initially impacting crystal. Under impacting along the <inline-formula><tex-math id="Z-20220123201132">\begin{document}$ \left\langle {110} \right\rangle $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211511_Z-20220123201132.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211511_Z-20220123201132.png"/></alternatives></inline-formula> direction and the <inline-formula><tex-math id="Z-20220123201127">\begin{document}$ \left\langle {111} \right\rangle $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211511_Z-20220123201127.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211511_Z-20220123201127.png"/></alternatives></inline-formula> direction, the FCC-BCC phase transition pressures increase to 135.8 GPa and 165.4 GPa, respectively. Also, the introduction of defects will increase the phase transition pressure of FCC-BCC by 20–30 GPa in comparison with perfect crystals, which is verified by the distribution of the potential energy. An interesting phenomenon that FCC-BCC transition pressure of Pd decreases under shock loading is found in this work, which provides a new theoretical insight into the application of high pressure experiments in the future.

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Ab initio study on crystal structure and phase stability of ZrC₂ under high pressure*

Cited by 3 publications

References 47 publications

Pressure-induced phase transition in transition metal trifluorides

Pressure-induced phase transition in transition metal trifluorides

Doping effects on mechanical and thermodynamic properties of zirconium carbide systems: a first-principles study

Phase transitions of palladium under dynamic shock compression

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Ab initio study on crystal structure and phase stability of ZrC2 under high pressure*

Cited by 3 publications

References 47 publications

Pressure-induced phase transition in transition metal trifluorides

Pressure-induced phase transition in transition metal trifluorides

Doping effects on mechanical and thermodynamic properties of zirconium carbide systems: a first-principles study

Phase transitions of palladium under dynamic shock compression

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Ab initio study on crystal structure and phase stability of ZrC₂ under high pressure*