High-pressure behavior andP-induced phase transition of CaB3O4(OH)3·H2O (colemanite)

AbstractWe have predicted the phase transition pressure (PT)and high pressure behavior of Zirconium and Niobium carbide (ZrC, NbC). The high pressure structural phase transitions in ZrC and NbC has been studied by using a two body inter-ionic potential model, which includes the Coulomb screening effect, due to the semi-metallic nature of these compounds. These transition metal carbides have been found to undergo NaCl (B1) to CsCl (B2)-type structural phase transition, at high pressure like other binary systems. We predict such structural transformation in ZrC and NbC at a pressure of 98GPa and 85GPa respectively. We have also predicted second order elastic constant and bulk modulus. The present theoretical work has been compared with the corresponding experimental data and prediction of LAPW and GGA and LDA theories.

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THE DEVELOPMENT OF THE RELAXATION MODEL OF A NONEQUILIBRIUM PHASE TRANSITION FOR DESCRIBING THE OUTFLOW OF LIQUID FROM A HIGH PRESSURE VESSEL

Vestnik of Kuzbass State Technical University ◽

10.26730/1999-4125-2017-6-142-148 ◽

2017 ◽

Vol 17 (6) ◽

pp. 142-148

Author(s):

S.I. Lezhnin ◽

◽

M.V. Alekseyev ◽

I.S. Vozhakov ◽

A.R. Bogomolov ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Pressure Vessel ◽

Relaxation Model ◽

Nonequilibrium Phase Transition ◽

High Pressure Vessel ◽

Nonequilibrium Phase

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Orpiment under compression: metavalent bonding at high pressure

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06298j ◽

2020 ◽

Vol 22 (6) ◽

pp. 3352-3369 ◽

Cited By ~ 4

Author(s):

Vanesa Paula Cuenca-Gotor ◽

Juan Ángel Sans ◽

Oscar Gomis ◽

Andres Mujica ◽

Silvana Radescu ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Strong Change ◽

Isostructural Phase Transition

Orpiment (α-As2S3) under compression reports a strong change in the coordination of As atoms at 25 GPa, which can be ascribed to an isostructural phase transition. These changes are consistent with the formation of metavalent bonds in orpiment.

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Crystal and electronic structure engineering of tin monoxide by external pressure

Journal of Advanced Ceramics ◽

10.1007/s40145-021-0458-1 ◽

2021 ◽

Author(s):

Kun Li ◽

Junjie Wang ◽

Vladislav A. Blatov ◽

Yutong Gong ◽

Naoto Umezawa ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Band Gap ◽

High Pressures ◽

Low Pressure ◽

Widespread Application ◽

Space Group ◽

Tin Monoxide ◽

High Possibility ◽

Pressure Phase

AbstractAlthough tin monoxide (SnO) is an interesting compound due to its p-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (β-SnO), which possesses space group P21/c and a wide band gap of 1.9 eV, is more stable than α-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P2/c) and a metastable (space group Pnma) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa. Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase Pnma-SnO and low-pressure phase α-SnO for the phase transition path Pnma-SnO →β-SnO → α-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0–9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.

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Pressure-Induced Structural Phase Transition and Metallization in Ga2Se3 up to 40.2 GPa under Non-Hydrostatic and Hydrostatic Environments

Crystals ◽

10.3390/cryst11070746 ◽

2021 ◽

Vol 11 (7) ◽

pp. 746

Author(s):

Meiling Hong ◽

Lidong Dai ◽

Haiying Hu ◽

Xinyu Zhang

Keyword(s):

Phase Transition ◽

Electrical Conductivity ◽

High Pressure ◽

Phase Transformation ◽

Transport Properties ◽

Electrical Transport ◽

Structural Phase ◽

Structure Evolution ◽

Systematic Research ◽

Electrical Transport Properties

A series of investigations on the structural, vibrational, and electrical transport characterizations for Ga2Se3 were conducted up to 40.2 GPa under different hydrostatic environments by virtue of Raman scattering, electrical conductivity, high-resolution transmission electron microscopy, and atomic force microscopy. Upon compression, Ga2Se3 underwent a phase transformation from the zinc-blende to NaCl-type structure at 10.6 GPa under non-hydrostatic conditions, which was manifested by the disappearance of an A mode and the noticeable discontinuities in the pressure-dependent Raman full width at half maximum (FWHMs) and electrical conductivity. Further increasing the pressure to 18.8 GPa, the semiconductor-to-metal phase transition occurred in Ga2Se3, which was evidenced by the high-pressure variable-temperature electrical conductivity measurements. However, the higher structural transition pressure point of 13.2 GPa was detected for Ga2Se3 under hydrostatic conditions, which was possibly related to the protective influence of the pressure medium. Upon decompression, the phase transformation and metallization were found to be reversible but existed in the large pressure hysteresis effect under different hydrostatic environments. Systematic research on the high-pressure structural and electrical transport properties for Ga2Se3 would be helpful to further explore the crystal structure evolution and electrical transport properties for other A2B3-type compounds.

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