scholarly journals Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures

2015 ◽  
Vol 112 (22) ◽  
pp. 6898-6901 ◽  
Author(s):  
Matthew J. Lyle ◽  
Chris J. Pickard ◽  
Richard J. Needs
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Extrasolar Planets ◽  
Equations Of State ◽  
Space Group ◽  
P Type ◽  
Pressure Phase

We predict by first-principles methods a phase transition in TiO2 at 6.5 Mbar from the Fe2P-type polymorph to a ten-coordinated structure with space group I4/mmm. This is the first report, to our knowledge, of the pressure-induced phase transition to the I4/mmm structure among all dioxide compounds. The I4/mmm structure was found to be up to 3.3% denser across all pressures investigated. Significant differences were found in the electronic properties of the two structures, and the metallization of TiO2 was calculated to occur concomitantly with the phase transition to I4/mmm. The implications of our findings were extended to SiO2, and an analogous Fe2P-type to I4/mmm transition was found to occur at 10 TPa. This is consistent with the lower-pressure phase transitions of TiO2, which are well-established models for the phase transitions in other AX2 compounds, including SiO2. As in TiO2, the transition to I4/mmm corresponds to the metallization of SiO2. This transformation is in the pressure range reached in the interiors of recently discovered extrasolar planets and calls for a reformulation of the equations of state used to model them.

Phase Transition Behavior of Solids under Shock Compression

2010 ◽  
Vol 638-642 ◽  
pp. 1053-1058 ◽  
Author(s):  
Tsutomu Mashimo
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Phase Transitions ◽  
Equations Of State ◽  
Relaxation Times ◽  
Inorganic Materials ◽  
High Pressure Phase ◽  
High Time Resolution ◽  
Compression Process ◽  
Pressure Phase

Through the measurement of Hugoniot parameters, we can get useful information about high-pressure phase transitions, equations of state (EOS), etc. of solids, without pressure calibration. And, we can discuss the transition dynamics, because the relaxation times of phase transition and compression process are of the same order. We have performed the Hugoniot-measurement experiments on various kinds of compound materials including oxides, nitrides, borides and chalcogenides by using a high time-resolution streak photographic system combined with the propellant guns. The structure-phase transitions have been observed for several kinds of inorganic materials, TiO2, ZrO2, Gd3Ga5O12, AlN, ZnS, ZnSe, etc. The phase transition pressures under shock and static compressions of metals, ionic materials, semiconductors and some ceramics are consistent with each other. Those are not consistent for strong covalent bonding materials such as C, BN and SiO2. Here, the Hugoniot compression data are reviewed, and the shock-induced phase transitions and the dynamics are discussed, as well as the EOS of the high-pressure phase up to evem 1 TPa.

First-principles studies of phase transition and structural stability of SrC2 under pressure

2014 ◽  
Vol 28 (24) ◽  
pp. 1450190 ◽  
Author(s):  
Yi-Lin Lu ◽  
Hui Zhao
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
First Principles ◽  
Phonon Dispersion ◽  
Covalent Bond ◽  
Text Structure ◽  
High Pressure Phase ◽  
Space Group ◽  
Type Space ◽  
Pressure Phase

Pressure-induced phase transitions in SrC 2 are investigated using the first-principles plane wave pseudopotential method within the generalized gradient approximation. The phase transition from monoclinic phase ( CaC 2-II-type, space group C2/c) to trigonal ( CaC 2-VII-type, space group [Formula: see text]) structure is predicted to occur at 10.4 GPa. The high-pressure phase is thermodynamic, mechanically and dynamically stable, as verified by the calculations of its formation energy, elastic stiffness constants and phonon dispersion. Further the electronic analysis predicates this high-pressure phase to be an insulator. When increasing pressure, the ionic bond between C and Sr is strengthened, as well is the covalent bond between C and C , however, the increase of the ionic interaction between Sr and C preponderates over that of the covalent bond interaction, so the gap is narrowed.

scholarly journals Crystal and electronic structure engineering of tin monoxide by external pressure

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.

scholarly journals Phase transitions beyond post-perovskite in NaMgF3 to 160 GPa

2019 ◽  
Vol 116 (39) ◽  
pp. 19324-19329 ◽  
Author(s):  
Rajkrishna Dutta ◽  
Eran Greenberg ◽  
Vitali B. Prakapenka ◽  
Thomas S. Duffy
Keyword(s):  
Phase Transitions ◽  
Diamond Anvil Cell ◽  
Extrasolar Planets ◽  
High Pressures ◽  
Model System ◽  
Similar Sequence ◽  
Deep Interior ◽  
Diamond Anvil ◽  
Binary Compounds ◽  
Pressure Phase

Neighborite, NaMgF3, is used as a model system for understanding phase transitions in ABX3 systems (e.g., MgSiO3) at high pressures. Here we report diamond anvil cell experiments that identify the following phases in NaMgF3 with compression to 162 GPa: NaMgF3 (perovskite) → NaMgF3 (post-perovskite) → NaMgF3 (Sb2S3-type) → NaF (B2-type) + NaMg2F5 (P21/c) → NaF (B2) + MgF2 (cotunnite-type). Our results demonstrate the existence of an Sb2S3-type post-post-perovskite ABX3 phase. We also experimentally demonstrate the formation of the P21/c AB2X5 phase which has been proposed theoretically to be a common high-pressure phase in ABX3 systems. Our study provides an experimental observation of the full sequence of phase transitions from perovskite to post-perovskite to post-post-perovskite followed by 2-stage breakdown to binary compounds. Notably, a similar sequence of transitions is predicted to occur in MgSiO3 at ultrahigh pressures, where it has implications for the mineralogy and dynamics in the deep interior of large, rocky extrasolar planets.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

High-pressure phase transitions and the equations of state of BaS and BaO

1986 ◽  
Vol 33 (6) ◽  
pp. 4221-4226 ◽  
Author(s):  
Samuel T. Weir ◽  
Yogesh K. Vohra ◽  
Arthur L. Ruoff
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
Equations Of State ◽  
High Pressure Phase ◽  
Pressure Phase

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

Phase Transitions

2019 ◽  
pp. 205-222
Author(s):  
Robert H. Swendsen
Keyword(s):  
Phase Transition ◽  
Free Energy ◽  
Phase Transitions ◽  
Helmholtz Free Energy ◽  
Equations Of State ◽  
Van Der Waals ◽  
Ideal Gas ◽  
Phase Rule ◽  
Clapeyron Equation ◽  
Maxwell Construction

Phase transitions are introduced using the van der Waals gas as an example. The equations of state are derived from the Helmholtz free energy of the ideal gas. The behavior of this model is analyzed, and an instability leads to a liquid-gas phase transition. The Maxwell construction for the pressure at which a phase transition occurs is derived. The effect of phase transition on the Gibbs free energy and Helmholtz free energy is shown. Latent heat is defined, and the Clausius–Clapeyron equation is derived. Gibbs' phase rule is derived and illustrated.

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