Special Issue "Pressure-Induced Phase Transformations"

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).

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A printed edition of this Special Issue is available here.

Special Issue Editor

Prof. Dr. Daniel Errandonea
Website
Guest Editor
Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Spain
Interests: high-pressure; phase trasitions; 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

Manuscript Submission Information

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Keywords

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

Published Papers (14 papers)

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Editorial

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Open AccessEditorial
Pressure-Induced Phase Transformations
Crystals 2020, 10(7), 595; https://doi.org/10.3390/cryst10070595 - 10 Jul 2020
Viewed by 511
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) Printed Edition available

Research

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Open AccessArticle
Pressure-Induced Dimerization of C60 at Room Temperature as Revealed by an In Situ Spectroscopy Study Using an Infrared Laser
Crystals 2020, 10(3), 182; https://doi.org/10.3390/cryst10030182 - 07 Mar 2020
Cited by 1 | Viewed by 549
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 [...] Read more.
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) Printed Edition available
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Open AccessArticle
Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF3
Crystals 2020, 10(2), 124; https://doi.org/10.3390/cryst10020124 - 17 Feb 2020
Cited by 4 | Viewed by 755
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 [...] Read more.
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) Printed Edition available
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Open AccessArticle
The Phase Transition and Dehydration in Epsomite under High Temperature and High Pressure
Crystals 2020, 10(2), 75; https://doi.org/10.3390/cryst10020075 - 30 Jan 2020
Cited by 2 | Viewed by 728
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 [...] Read more.
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) Printed Edition available
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Open AccessArticle
Topological Equivalence of the Phase Diagrams of Molybdenum and Tungsten
Crystals 2020, 10(1), 20; https://doi.org/10.3390/cryst10010020 - 02 Jan 2020
Cited by 3 | Viewed by 1160
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.
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 of W to 2500 GPa is obtained using a comprehensive ab initio approach that includes (i) the calculation of the 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) Printed Edition available
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Open AccessArticle
Oxidation of High Yield Strength Metals Tungsten and Rhenium in High-Pressure High-Temperature Experiments of Carbon Dioxide and Carbonates
Crystals 2019, 9(12), 676; https://doi.org/10.3390/cryst9120676 - 17 Dec 2019
Cited by 3 | Viewed by 754
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 CO [...] Read more.
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) Printed Edition available
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Open AccessArticle
Fe Melting Transition: Electrical Resistivity, Thermal Conductivity, and Heat Flow at the Inner Core Boundaries of Mercury and Ganymede
Crystals 2019, 9(7), 359; https://doi.org/10.3390/cryst9070359 - 15 Jul 2019
Cited by 6 | Viewed by 1180
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 [...] Read more.
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) Printed Edition available
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Open AccessArticle
Stepwise Homogeneous Melting of Benzene Phase I at High Pressure
Crystals 2019, 9(6), 279; https://doi.org/10.3390/cryst9060279 - 28 May 2019
Cited by 2 | Viewed by 1123
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 [...] Read more.
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) Printed Edition available
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Open AccessArticle
Pressure Effects on the Optical Properties of NdVO4
Crystals 2019, 9(5), 237; https://doi.org/10.3390/cryst9050237 - 06 May 2019
Cited by 9 | Viewed by 1405
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 [...] Read more.
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
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Review

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Open AccessFeature PaperReview
A Practical Review of the Laser-Heated Diamond Anvil Cell for University Laboratories and Synchrotron Applications
Crystals 2020, 10(6), 459; https://doi.org/10.3390/cryst10060459 - 01 Jun 2020
Cited by 2 | Viewed by 1027
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 [...] Read more.
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) Printed Edition available
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Open AccessReview
A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals
Crystals 2020, 10(2), 81; https://doi.org/10.3390/cryst10020081 - 31 Jan 2020
Cited by 4 | Viewed by 1225
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 [...] Read more.
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) Printed Edition available
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Open AccessEditor’s ChoiceReview
Pressure-Tuned Interactions in Frustrated Magnets: Pathway to Quantum Spin Liquids?
Crystals 2020, 10(1), 4; https://doi.org/10.3390/cryst10010004 - 18 Dec 2019
Cited by 3 | Viewed by 1415
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 [...] Read more.
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) Printed Edition available
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Open AccessEditor’s ChoiceReview
Mechanisms of Pressure-Induced Phase Transitions by Real-Time Laue Diffraction
Crystals 2019, 9(12), 672; https://doi.org/10.3390/cryst9120672 - 14 Dec 2019
Cited by 2 | Viewed by 869
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 [...] Read more.
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) Printed Edition available
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Open AccessEditor’s ChoiceReview
Pressure-Induced Phase Transitions in Sesquioxides
Crystals 2019, 9(12), 630; https://doi.org/10.3390/cryst9120630 - 28 Nov 2019
Cited by 6 | Viewed by 1595
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 [...] Read more.
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) Printed Edition available
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