Pressure-Induced Phase Transformations

Errandonea, Daniel

doi:10.3390/cryst10070595

Cited by 4 publications

(3 citation statements)

References 13 publications

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“…Studying molecular crystals and their phase transitions is of great importance for many scientific fields such as crystallography [1,2], thermodynamics [3,4], computational [5][6][7] and solid state chemistry [8][9][10], etc. Solid forms of many organic molecules are being developed, studied, and produced in the pharmaceutical industry [11][12][13][14][15] and in arising subfields of materials science [16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

Skakunova

Rychkov

2021

Crystals

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The polymorphism of molecular crystals is a well-known phenomenon, resulting in modifications of physicochemical properties of solid phases. Low temperatures and high pressures are widely used to find phase transitions and quench new solid forms. In this study, L-Leucinium hydrogen maleate (LLHM), the first molecular crystal that preserves its anomalous plasticity at cryogenic temperatures, is studied at extreme conditions using Raman spectroscopy and optical microscopy. LLHM was cooled down to 11 K without any phase transition, while high pressure impact leads to perceptible changes in crystal structure in the interval of 0.0–1.35 GPa using pentane-isopentane media. Surprisingly, pressure transmitting media (PTM) play a significant role in the behavior of the LLHM system at extreme conditions—we did not find any phase change up to 3.05 GPa using paraffin as PTM. A phase transition of LLHM to amorphous form or solid–solid phase transition(s) that results in crystal fracture is reported at high pressures. LLHM stability at low temperatures suggests an alluring idea to prove LLHM preserves plasticity below 77 K.

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Section: Introductionmentioning

confidence: 99%

Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

Skakunova

Rychkov

2021

Crystals

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“…As another example, the phases of hydrogen under high pressure have always been a hot topic, where the related experiments highlight the importance of the pressure on phase transition. There are many other examples of pressure-induced phase transitions reported experimentally , and predicted theoretically. , …”

Section: Introductionmentioning

confidence: 97%

First-Principles Prediction of High-Pressure Phase and Thermoelectric Transport in SrAgP

Chaudhary,

Dhawan,

Maitra

et al. 2023

J. Phys. Chem. C

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Designing new materials for waste heat to electricity conversion is crucial in energy science. Herein, we have predicted a high-pressure phase of SrAgP, realized above 11 GPa pressure, for thermoelectric applications. Density functional theory (DFT) and hybrid functional (HSE06) are used for a better understanding of the electronic structure and transport properties of the high-pressure phase of SrAgP. A nodal line semimetal (NLSM) phase is observed in DFT calculations, which transform into a trivial band gap phase on using HSE06 hybrid DFT functional. In thermoelectric transport, the maximum value of the dimensionless figure of merit (zT ∼ 0.65) of high-pressure SrAgP is obtained at 800 K in the p-type region. The exciting feature in transport properties is the closely matching zT (∼0.40) values between n-type and p-type regions at 800 K, making high-pressure SrAgP interesting for device-based applications.

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“…High-pressure research of molecular crystals is an important direction of modern crystallography [1][2][3][4][5][6][7][8][9][10][11]. A lot of organic systems have polymorphic modifications at ambient pressure, while other organic crystals undergo phase transitions at extreme conditions [12,13].…”

Section: Introductionmentioning

confidence: 99%

Computational Investigation of the Stability of Di-p-Tolyl Disulfide “Hidden” and “Conventional” Polymorphs at High Pressures

2022

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The investigation of molecular crystals at high pressure is a sought-after trend in crystallography, pharmaceutics, solid state chemistry, and materials sciences. The di-p-tolyl disulfide (CH3−C6H4−S−)2 system is a bright example of high-pressure polymorphism. It contains “conventional” solid–solid transition and a “hidden” form which may be obtained only from solution at elevated pressure. In this work, we apply force field and periodic DFT computational techniques to evaluate the thermodynamic stability of three di-p-tolyl disulfide polymorphs as a function of pressure. Theoretical pressures and driving forces for polymorphic transitions are defined, showing that the compressibility of the γ phase is the key point for higher stability at elevated pressures. Transition state energies are also estimated for α → β and α → γ transitions from thermodynamic characteristics of crystal structures, not exceeding 5 kJ/mol. The β → γ transition does not occur experimentally in the 0.0–2.8 GPa pressure range because transition state energy is greater than 18 kJ/mol. Relations between free Gibbs energy (in assumption of enthalpy) of phases α, β, and γ, as a function of pressure, are suggested to supplement and refine experimental data. A brief discussion of the computational techniques used for high-pressure phase transitions is provided.

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Pressure-Induced Phase Transformations

Abstract: The study of phase transitions in solids under high pressure conditions is a very active and vigorous research field [...]

Cited by 4 publications

References 13 publications

Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

First-Principles Prediction of High-Pressure Phase and Thermoelectric Transport in SrAgP

Computational Investigation of the Stability of Di-p-Tolyl Disulfide “Hidden” and “Conventional” Polymorphs at High Pressures

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