Properties of Transition Metals and Their Compounds at Extreme Conditions (2nd Edition)

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystalline Metals and Alloys".

Deadline for manuscript submissions: 10 July 2024 | Viewed by 8185

Special Issue Editors

Diamond House, Harwell Science & Innovation Campus, Didcot OX11 0DE, UK
Interests: characterization of materials under extreme conditions of pressure and temperature; phase diagrams; melting curves; equation of states; diamond anvil cells; synchrotron X-ray diffraction and absorption spectroscopy
Special Issues, Collections and Topics in MDPI journals
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
Special Issues, Collections and Topics in MDPI journals
ISIS Neutron and Muon Source, Harwell Science & Innovation Campus, Didcot OX11 0DE, UK
Interests: total scattering; high-pressure; x-ray diffraction; neutron diffraction; solid oxides
Department of Applied Physics, University of Valencia, 46010 València, Spain
Interests: high pressure; X-ray diffraction; phase transitions

Special Issue Information

Dear Colleagues,

The first volume of the Special Issue “Properties of Transition Metals and Their Compounds at Extreme Conditions” (https://www.mdpi.com/journal/crystals/special_issues/transitionmetals_extremeconditions) was a great success, with 12 papers published. It is our pleasure to announce the second volume.

The characterisation of the physical and chemical properties of transition metals and their compounds under extreme conditions of pressure and temperature has always attracted the interest of a wide scientific community. Their properties have numerous implications in fields ranging from solid-state physics, chemistry and materials science to Earth and planetary science.

In the last few decades, thanks to advancements in experimental techniques and computer simulations, the rate of new important discoveries in this field has significantly increased: from the prediction and the experimental observation of new ultra-hard materials to the combined characterisation of textural, structural, magnetic and chemical pressure-induced evolutions; and from the possible observation of topological transitions in the Fermi surface for valence electrons to newly predicted pressure-induced core level crossing transitions. 

The present Special Issue provides a forum for describing and discussing contemporary achievements in extreme conditions research. In particular, the authors are invited to contribute articles presenting new experimental and theoretical advances related to this field. Contributions discussing pressure (temperature)-induced evolution of electronic, magnetic or structural properties of transition metals, as well as phase diagrams, melting curves and equation of states of geophysically relevant compounds are welcome. Discussions on the mechanism of these transformations and their influence on physical and chemical properties are also welcome. The volume is also open to feature and short review articles of current hot topics.

Dr. Simone Anzellini
Prof. Dr. Daniel Errandonea
Dr. Anna Herlihy
Dr. Robin Turnbull
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • extreme conditions research
  • phase transitions
  • structural, electronic and magnetic properties
  • textural evolution
  • phase diagrams modelling and characterisation
  • new materials
  • equation of state
  • melting curves
  • symmetry-breaking

Published Papers (5 papers)

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Research

12 pages, 3973 KiB  
Article
Room-Temperature Synthesis of Tubular Hexagonal Boron Nitride under Pressure
by Junkai Li, Donghan Jia, Guoliang Niu, Peiyang Mu and Huiyang Gou
Crystals 2023, 13(8), 1201; https://doi.org/10.3390/cryst13081201 - 02 Aug 2023
Viewed by 951
Abstract
Hexagonal boron nitride (h-BN) exhibits interesting optical and mechanical properties, including chemical and thermal stability. Extensive techniques have been applied for the realization of h-BN at high temperatures. Here, we propose a room-temperature preparation of h-BN at high pressure through the compression of [...] Read more.
Hexagonal boron nitride (h-BN) exhibits interesting optical and mechanical properties, including chemical and thermal stability. Extensive techniques have been applied for the realization of h-BN at high temperatures. Here, we propose a room-temperature preparation of h-BN at high pressure through the compression of ammonium azide and boron powder. The structure and morphology of the obtained h-BN are found to possess tubular-like features, and the selected-area electron diffraction and electron energy-loss spectroscopy support the formation of h-BN. Remarkably, h-BN grows gradually from the surface of boron particles to form a core–shell structure. This tubular morphology of h-BN with a size of 70 nanometers in length and 27 nanometers in width differs from the conventional lamellar h-BN generated with temperature assistance. Our results demonstrate a method for the room-temperature synthesis of tubular h-BN, which shows great promise for the preparation of other nitrides at high pressure and room temperature. Full article
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13 pages, 3625 KiB  
Article
Temperature Dependent Crystal Structure of Nd2CuTiO6: An In Situ Low Temperature Powder Neutron Diffraction Study
by N. Kumar, S. D. Kaushik, K. Sandeep Rao, P. D. Babu, S. K. Deshpande, S. N. Achary and Daniel Errandonea
Crystals 2023, 13(3), 503; https://doi.org/10.3390/cryst13030503 - 15 Mar 2023
Viewed by 1274
Abstract
Herein we reported the crystal structure and crystal chemistry of orthorhombic perovskite type Nd2CuTiO6 in between 2 K and 290 K as observed from the in situ temperature-dependent powder neutron diffraction (PND) studies. It is observed that the cations in [...] Read more.
Herein we reported the crystal structure and crystal chemistry of orthorhombic perovskite type Nd2CuTiO6 in between 2 K and 290 K as observed from the in situ temperature-dependent powder neutron diffraction (PND) studies. It is observed that the cations in octahedral sites are statistically occupied, and the ambient temperature orthorhombic structure is retained throughout the temperature range of the study. Absence of any long-range magnetic ordering down to 2 K is confirmed by both low-temperature PND and magnetization studies. The lattice shows strong anisotropic thermal expansion with increasing temperature, viz. almost no or feeble negative expansion along the a-axis while appreciably larger expansion along the other two axes (αb = 10.6 × 10−6 K−1 and αc = 9.8 × 10−6 K−1). A systematic change in the rotation of octahedral units with temperature was observed in the studied temperature range, while the expansion of unit cells is predominantly associated with the polyhedral units around the Nd3Ions. The temperature-dependent relative change in unit cell parameters as well as coefficients of axial thermal expansion show anomalous behavior at lower temperatures, and that seems to be related to the electronic contributions to lattice expansion. Full article
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12 pages, 2641 KiB  
Article
High-Pressure X-ray Diffraction and DFT Studies on Spinel FeV2O4
by Josu Sánchez-Martín, Robin Turnbull, Akun Liang, Daniel Díaz-Anichtchenko, Saqib Rahman, Hajra Saqib, Mujtaba Ikram, Catalin Popescu, Plácida Rodríguez-Hernández, Alfonso Muñoz, Julio Pellicer-Porres and Daniel Errandonea
Crystals 2023, 13(1), 53; https://doi.org/10.3390/cryst13010053 - 28 Dec 2022
Cited by 1 | Viewed by 2021
Abstract
We have studied the behaviour of the cubic spinel structure of FeV2O4 under high-pressure by means of powder X-ray diffraction measurements and density-functional theory calculations. The sample was characterized at ambient conditions by energy-dispersive X-ray spectroscopy, Raman spectroscopy, and X-ray [...] Read more.
We have studied the behaviour of the cubic spinel structure of FeV2O4 under high-pressure by means of powder X-ray diffraction measurements and density-functional theory calculations. The sample was characterized at ambient conditions by energy-dispersive X-ray spectroscopy, Raman spectroscopy, and X-ray diffraction experiments. One of the main findings of this work is that spinel FeV2O4 exhibits pressure-induced chemical decomposition into V2O3 and FeO around 12 GPa. Upon pressure release, the pressure-induced chemical decomposition appears to be partially reversible. Additionally, in combination with density-functional theory calculations, we have calculated the pressure dependence of the unit-cell volumes of both the spinel and orthorhombic FeV2O4 crystal structures, whose bulk moduli are B0 = 123(9) and 154(2) GPa, respectively, finding the spinel FeV2O4 to exhibit the lowest bulk modulus amongst the spinel oxides. From experimental results, the same information is herein obtained for the cubic structure only. The Raman modes and elastic constants of spinel FeV2O4 have also obtained the ambient conditions. Full article
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9 pages, 4408 KiB  
Article
Thermal Convection in Vesta’s Core from Experimentally-Based Conductive Heat Flow Estimates
by Oluwasanmi A. Orole, Wenjun Yong and Richard A. Secco
Crystals 2022, 12(12), 1752; https://doi.org/10.3390/cryst12121752 - 03 Dec 2022
Cited by 1 | Viewed by 1108
Abstract
Electrical resistivity measurements of Fe-5 wt% Ni were made in situ under pressures of 2–5 GPa and temperatures up to 2000 K in a cubic-anvil press. The thermal conductivity was calculated from the measured electrical resistivity data using the Wiedemann–Franz law. Comparison of [...] Read more.
Electrical resistivity measurements of Fe-5 wt% Ni were made in situ under pressures of 2–5 GPa and temperatures up to 2000 K in a cubic-anvil press. The thermal conductivity was calculated from the measured electrical resistivity data using the Wiedemann–Franz law. Comparison of these data with previous studies on pure Fe and Fe-10 wt% Ni shows that a change in the Ni content within the range 0–10 wt% Ni has no significant effect on electrical resistivity of Fe alloys. Comparing the estimated adiabatic core heat flux of ~331 MW at the top of Vesta’s core to the range of estimated heat flux through the CMB of 1.5–78 GW, we infer that the mechanism stirring Vesta’s liquid outer core to generate its surface magnetic field tens of millions of years ago in its early history was thermal convection. Full article
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12 pages, 18630 KiB  
Article
Comparative Study of the Compressibility of M3V2O8 (M = Cd, Zn, Mg, Ni) Orthovanadates
by Daniel Díaz-Anichtchenko and Daniel Errandonea
Crystals 2022, 12(11), 1544; https://doi.org/10.3390/cryst12111544 - 28 Oct 2022
Cited by 7 | Viewed by 1982
Abstract
We report herein a theoretical study of the high-pressure compressibility of Cd3V2O8, Zn3V2O8, Mg3V2O8, and Ni3V2O8. For Cd3 [...] Read more.
We report herein a theoretical study of the high-pressure compressibility of Cd3V2O8, Zn3V2O8, Mg3V2O8, and Ni3V2O8. For Cd3V2O8, we also present a study of its structural stability. Computer simulations were performed by means of first-principles methods using the CRYSTAL program. In Cd3V2O8, we found a previously unreported polymorph which is thermodynamically more stable than the already known polymorph. We also determined the compressibility of all compounds and evaluated the different contributions of polyhedral units to compressibility. We found that the studied vanadates have an anisotropic response to compression and that the change in volume is basically determined by the compressibility of the divalent-cation coordination polyhedra. A systematic discussion of the bulk modulus of M3V2O8 orthovanadates will also be included. Full article
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