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A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (29 February 2020) | Viewed by 65495

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Prof. Dr. Daniel Errandonea

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Guest Editor

Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, 46010 València, Spain
Interests: high-pressure; phase transitions; oxides; X-ray diffraction; novel technological materials
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Special Issue Information

Dear Colleagues,

The study of phase transitions in solids under high pressure and high temperature is a very active research field. In the last few decades, thanks to the development of experimental techniques and computer simulations, there has been a plethora of important discoveries. Many of the achievements done in recent years affect various research fields going from solid-state physics, chemistry, and materials science to geophysics. They do not only involve the deepening of the knowledge on solid-sold phase transitions but also a better understanding of melting under compression. The impact of pressure on structural, chemical, and physical properties and several modern discoveries are the principal reasons for producing the current Special Issue.

This Special Issue on “Pressure-Induced Phase Transformations” has the aim to give a forum for describing and discussing contemporary achievements. The goal is to give special emphasis to phase transitions and their effects on different physical properties, but other topics, in special melting studies, are not excluded. Authors are invited to contribute to the Special Issue with articles presenting new experimental and theoretical advances. Contributions discussing the relationships of phase transformations in solids under high pressure, the mechanism of these transformations, and their influence in physical and chemical properties are welcome.

Researchers working in a wide range of disciplines are invited to contribute to this Special Issue. The topics summarized under the keywords given below are only broadly examples of the greater number of topics in mind. The volume is especially open not only to original manuscripts but also to feature and short review articles of current hot topics.

Prof. Dr. Daniel Errandonea
Guest Editor

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Keywords

High pressure research
Phase transitions
Structural properties
Transition mechanisms
Equation of state
Symmetry-breaking
Melting curves

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Related Special Issues

Pressure-Induced Phase Transformations (Volume II) in Crystals (20 articles)
Pressure-Induced Phase Transformations (Third Edition) in Crystals (2 articles)

Published Papers (14 papers)

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Editorial

Jump to: Research, Review

3 pages, 164 KiB

Open AccessEditorial

Pressure-Induced Phase Transformations

by Daniel Errandonea

Crystals 2020, 10(7), 595; https://doi.org/10.3390/cryst10070595 - 10 Jul 2020

Cited by 4 | Viewed by 2430

Abstract

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

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

Research

Jump to: Editorial, Review

8 pages, 1586 KiB

Open AccessArticle

Pressure-Induced Dimerization of C₆₀ at Room Temperature as Revealed by an In Situ Spectroscopy Study Using an Infrared Laser

by Bing Li, Jinbo Zhang, Zhipeng Yan, Meina Feng, Zhenhai Yu and Lin Wang

Crystals 2020, 10(3), 182; https://doi.org/10.3390/cryst10030182 - 7 Mar 2020

Cited by 4 | Viewed by 2493

Abstract

Using in situ high-pressure Raman spectroscopy and X-ray diffraction, the polymerization and structure evaluation of C₆₀ were studied up to 16 GPa at room temperature. The use of an 830 nm laser successfully eliminated the photo-polymerization of C₆₀, which has interfered with the pressure effect in previous studies when a laser with a shorter wavelength was used as excitation. It was found that face-centered cubic (fcc) structured C₆₀ transformed into simple cubic (sc) C₆₀ due to the hint of free rotation for the C₆₀ at 0.3 GPa. The pressure-induced dimerization of C₆₀ was found to occur at about 3.2 GPa at room temperature. Our results suggest the benefit and importance of the choice of the infrared laser as the excitation laser. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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22 pages, 1832 KiB

Open AccessArticle

Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF₃

by Andreas Tröster, Wilfried Schranz, Sohaib Ehsan, Kamal Belbase and Peter Blaha

Crystals 2020, 10(2), 124; https://doi.org/10.3390/cryst10020124 - 17 Feb 2020

Cited by 7 | Viewed by 3431

Abstract

In recent years, finite strain Landau theory has been gradually developed as both a conceptual as well as a quantitative framework to study high pressure phase transitions of the group-subgroup type. In the current paper, we introduce a new version of this approach which is based on symmetry-adapted finite strains. This results in a substantial simplification of the original formulation. Moreover, it allows for replacing the clumsy use of truncated Taylor expansions by a convenient functional parametrization. Both the weaknesses of the traditional Landau approach based on infinitesimal strains as well as the major improvements made possible by our new parametrization are illustrated in great detail in an application to the ambient temperature high pressure transition of the perovskite

{KMnF}_{3}

. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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10 pages, 2615 KiB

Open AccessArticle

The Phase Transition and Dehydration in Epsomite under High Temperature and High Pressure

by Linfei Yang, Lidong Dai, Heping Li, Haiying Hu, Meiling Hong and Xinyu Zhang

Crystals 2020, 10(2), 75; https://doi.org/10.3390/cryst10020075 - 30 Jan 2020

Cited by 11 | Viewed by 3232

Abstract

The phase stability of epsomite under a high temperature and high pressure were explored through Raman spectroscopy and electrical conductivity measurements in a diamond anvil cell up to ~623 K and ~12.8 GPa. Our results verified that the epsomite underwent a pressure-induced phase transition at ~5.1 GPa and room temperature, which was well characterized by the change in the pressure dependence of Raman vibrational modes and electrical conductivity. The dehydration process of the epsomite under high pressure was monitored by the variation in the sulfate tetrahedra and hydroxyl modes. At a representative pressure point of ~1.3 GPa, it was found the epsomite (MgSO₄·7H₂O) started to dehydrate at ~343 K, by forming hexahydrite (MgSO₄·6H₂O), and then further transformed into magnesium sulfate trihydrate (MgSO₄·3H₂O) and anhydrous magnesium sulfate (MgSO₄) at higher temperatures of 373 and 473 K, respectively. Furthermore, the established P-T phase diagram revealed a positive relationship between the dehydration temperature and the pressure for epsomite. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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17 pages, 59293 KiB

Open AccessArticle

Topological Equivalence of the Phase Diagrams of Molybdenum and Tungsten

by Samuel Baty, Leonid Burakovsky and Dean Preston

Crystals 2020, 10(1), 20; https://doi.org/10.3390/cryst10010020 - 2 Jan 2020

Cited by 15 | Viewed by 6259

Abstract

We demonstrate the topological equivalence of the phase diagrams of molybdenum (Mo) and tungsten (W), Group 6B partners in the periodic table. The phase digram of Mo to 800 GPa from our earlier work is now extended to 2000 GPa. The phase diagram [...] Read more.

T = 0

free energies (enthalpies) of different solid structures, (ii) the quantum molecular dynamics simulation of the melting curves of different solid structures, (iii) the derivation of the analytic form for the solid–solid phase transition boundary, and (iv) the simulations of the solidification of liquid W into the final solid states on both sides of the solid–solid phase transition boundary in order to confirm the corresponding analytic form. For both Mo and W, there are two solid structures confirmed to be present on their phase diagrams, the ambient body-centered cubic (bcc) and the high-pressure double hexagonal close-packed (dhcp), such that at

T = 0

the bcc–dhcp transition occurs at 660 GPa in Mo and 1060 GPa in W. In either case, the transition boundary has a positive slope

d T / d P .

Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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9 pages, 1455 KiB

Open AccessArticle

Oxidation of High Yield Strength Metals Tungsten and Rhenium in High-Pressure High-Temperature Experiments of Carbon Dioxide and Carbonates

by Raquel Chuliá-Jordán, David Santamaría-Pérez, Tomás Marqueño, Javier Ruiz-Fuertes and Dominik Daisenberger

Crystals 2019, 9(12), 676; https://doi.org/10.3390/cryst9120676 - 17 Dec 2019

Cited by 11 | Viewed by 3953

Abstract

The laser-heating diamond-anvil cell technique enables direct investigations of materials under high pressures and temperatures, usually confining the samples with high yield strength W and Re gaskets. This work presents experimental data that evidences the chemical reactivity between these refractory metals and CO₂ or carbonates at temperatures above 1300 °Ϲ and pressures above 6 GPa. Metal oxides and diamond are identified as reaction products. Recommendations to minimize non-desired chemical reactions in high-pressure high-temperature experiments are given. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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12 pages, 1688 KiB

Open AccessArticle

Fe Melting Transition: Electrical Resistivity, Thermal Conductivity, and Heat Flow at the Inner Core Boundaries of Mercury and Ganymede

by Innocent C. Ezenwa and Richard A. Secco

Crystals 2019, 9(7), 359; https://doi.org/10.3390/cryst9070359 - 15 Jul 2019

Cited by 16 | Viewed by 4394

Abstract

The electrical resistivity and thermal conductivity behavior of Fe at core conditions are important for understanding planetary interior thermal evolution as well as characterizing the generation and sustainability of planetary dynamos. We discuss the electrical resistivity and thermal conductivity of Fe, Co, and Ni at the solid–liquid melting transition using experimental data from previous studies at 1 atm and at high pressures. With increasing pressure, the increasing difference in the change in resistivity of these metals on melting is interpreted as due to decreasing paramagnon-induced electronic scattering contribution to the total electronic scattering. At the melting transition of Fe, we show that the difference in the value of the thermal conductivity on the solid and liquid sides increases with increasing pressure. At a pure Fe inner core boundary of Mercury and Ganymede at ~5 GPa and ~9 GPa, respectively, our analyses suggest that the thermal conductivity of the solid inner core of small terrestrial planetary bodies should be higher than that of the liquid outer core. We found that the thermal conductivity difference on the solid and liquid sides of Mercury’s inner core boundary is ~2 W(mK)⁻¹. This translates into an excess of total adiabatic heat flow of ~0.01–0.02 TW on the inner core side, depending on the relative size of inner and outer core. For a pure Fe Ganymede inner core, the difference in thermal conductivity is ~7 W(mK)⁻¹, corresponding to an excess of total adiabatic heat flow of ~0.02 TW on the inner core side of the boundary. The mismatch in conducted heat across the solid and liquid sides of the inner core boundary in both planetary bodies appears to be insignificant in terms of generating thermal convection in their outer cores to power an internal dynamo suggesting that chemical composition is important. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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10 pages, 5470 KiB

Open AccessArticle

Stepwise Homogeneous Melting of Benzene Phase I at High Pressure

by Ravi Mahesta and Kenji Mochizuki

Crystals 2019, 9(6), 279; https://doi.org/10.3390/cryst9060279 - 28 May 2019

Cited by 3 | Viewed by 3674

Abstract

We investigate, using molecular dynamics simulations, the spontaneous homogeneous melting of benzene phase I under a high pressure of 1.0 GPa. We find an apparent stepwise transition via a metastable crystal phase, unlike the direct melting observed at ambient pressure. The transition to the metastable phase is achieved by rotational motions, without the diffusion of the center of mass of benzene. The metastable crystal completely occupies the whole space and maintains its structure for at least several picoseconds, so that the phase seems to have a local free energy minimum. The unit cell is found to be unique—no such crystalline structure has been reported so far. Furthermore, we discuss the influence of pressure control on the melting behavior. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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13 pages, 1918 KiB

Open AccessArticle

Pressure Effects on the Optical Properties of NdVO₄

by Enrico Bandiello, Josu Sánchez-Martín, Daniel Errandonea and Marco Bettinelli

Crystals 2019, 9(5), 237; https://doi.org/10.3390/cryst9050237 - 6 May 2019

Cited by 13 | Viewed by 3851

Abstract

We report on optical spectroscopic measurements in pure NdVO₄ crystals at pressures up to 12 GPa. The influence of pressure on the fundamental absorption band gap and Nd³⁺ absorption bands has been correlated with structural changes in the crystal. The experiments indicate that a phase transition takes place between 4.7 and 5.4 GPa. We have also determined the pressure dependence of the band-gap and discussed the behavior of the Nd³⁺ absorption lines under compression. Important changes in the optical properties of NdVO₄ occur at the phase transition, which, according to Raman measurements, corresponds to a zircon to monazite phase change. In particular, in these conditions a collapse of the band gap occurs, changing the color of the crystal. The changes are not reversible. The results are analyzed in comparison with those deriving from previous studies on NdVO₄ and related vanadates. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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Review

Jump to: Editorial, Research

28 pages, 6174 KiB

Open AccessFeature PaperEditor’s ChoiceReview

A Practical Review of the Laser-Heated Diamond Anvil Cell for University Laboratories and Synchrotron Applications

by Simone Anzellini and Silvia Boccato

Crystals 2020, 10(6), 459; https://doi.org/10.3390/cryst10060459 - 1 Jun 2020

Cited by 58 | Viewed by 9972

Abstract

In the past couple of decades, the laser-heated diamond anvil cell (combined with in situ techniques) has become an extensively used tool for studying pressure-temperature-induced evolution of various physical (and chemical) properties of materials. In this review, the general challenges associated with the use of the laser-heated diamond anvil cells are discussed together with the recent progress in the use of this tool combined with synchrotron X-ray diffraction and absorption spectroscopy. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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12 pages, 1291 KiB

Open AccessReview

A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals

by Denis A. Rychkov

Crystals 2020, 10(2), 81; https://doi.org/10.3390/cryst10020081 - 31 Jan 2020

Cited by 19 | Viewed by 5173

Abstract

High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods’ limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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23 pages, 3258 KiB

Open AccessEditor’s ChoiceReview

Pressure-Tuned Interactions in Frustrated Magnets: Pathway to Quantum Spin Liquids?

by Tobias Biesner and Ece Uykur

Crystals 2020, 10(1), 4; https://doi.org/10.3390/cryst10010004 - 18 Dec 2019

Cited by 12 | Viewed by 6315

Abstract

Quantum spin liquids are prime examples of strongly entangled phases of matter with unconventional exotic excitations. Here, strong quantum fluctuations prohibit the freezing of the spin system. On the other hand, frustrated magnets, the proper platforms to search for the quantum spin liquid candidates, still show a magnetic ground state in most of the cases. Pressure is an effective tuning parameter of structural properties and electronic correlations. Nevertheless, the ability to influence the magnetic phases should not be forgotten. We review experimental progress in the field of pressure-tuned magnetic interactions in candidate systems. Elaborating on the possibility of tuned quantum phase transitions, we further show that chemical or external pressure is a suitable parameter in these exotic states of matter. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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9 pages, 2091 KiB

Open AccessEditor’s ChoiceReview

Mechanisms of Pressure-Induced Phase Transitions by Real-Time Laue Diffraction

by Dmitry Popov, Nenad Velisavljevic and Maddury Somayazulu

Crystals 2019, 9(12), 672; https://doi.org/10.3390/cryst9120672 - 14 Dec 2019

Cited by 8 | Viewed by 3637

Abstract

Synchrotron X-ray radiation Laue diffraction is a widely used diagnostic technique for characterizing the microstructure of materials. An exciting feature of this technique is that comparable numbers of reflections can be measured several orders of magnitude faster than using monochromatic methods. This makes polychromatic beam diffraction a powerful tool for time-resolved microstructural studies, critical for understanding pressure-induced phase transition mechanisms, by in situ and in operando measurements. The current status of this technique, including experimental routines and data analysis, is presented along with some case studies. The new experimental setup at the High-Pressure Collaborative Access Team (HPCAT) facility at the Advanced Photon Source, specifically dedicated for in situ and in operando microstructural studies by Laue diffraction under high pressure, is presented. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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32 pages, 1764 KiB

Open AccessEditor’s ChoiceReview

Pressure-Induced Phase Transitions in Sesquioxides

by Francisco Javier Manjón, Juan Angel Sans, Jordi Ibáñez and André Luis de Jesús Pereira

Crystals 2019, 9(12), 630; https://doi.org/10.3390/cryst9120630 - 28 Nov 2019

Cited by 22 | Viewed by 5637

Abstract

Pressure is an important thermodynamic parameter, allowing the increase of matter density by reducing interatomic distances that result in a change of interatomic interactions. In this context, the long range in which pressure can be changed (over six orders of magnitude with respect to room pressure) may induce structural changes at a much larger extent than those found by changing temperature or chemical composition. In this article, we review the pressure-induced phase transitions of most sesquioxides, i.e., A₂O₃ compounds. Sesquioxides constitute a big subfamily of ABO₃ compounds, due to their large diversity of chemical compositions. They are very important for Earth and Materials Sciences, thanks to their presence in our planet’s crust and mantle, and their wide variety of technological applications. Recent discoveries, hot spots, controversial questions, and future directions of research are highlighted. Full article

(This article belongs to the Special Issue Pressure-Induced Phase Transformations)

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