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Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure

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A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Advanced Materials Characterization".

Deadline for manuscript submissions: closed (10 July 2022) | Viewed by 10830

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Prof. Dr. Quanjun Li

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Guest Editor

State Key Laboratory of Superhard Materials, Jilin University, Changchun, China
Interests: high pressure; phase transition; nanomaterials; superconductivity; metallization; metal oxides; transition metal dichalcogenides

Prof. Dr. Xiaobing Liu

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Guest Editor

Laboratory of High Pressure Physics and Material Science, School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China
Interests: high pressure; phase transition; nanomaterials; diamond; superhard materials; thermoelectrics; semiconducting; superconductivity; metallization; two dimensional materials

Special Issue Information

Dear Colleagues,

As an effective tool for modulating the crystal structure and electronic structure of materials, high pressure provides a unique way to explore the new phenomena and properties of the materials. It is well known that nanomaterials have extraordinary physical and chemical properties resulting from the nanosize effect. It is not surprising that high pressure studies on nanomaterials took place in parallel to the growth of nanosciences either to better understand the properties of nanomaterials or to provide alternative methods for preparing nanomaterials with high-pressure phases.

Papers for this Special Issue of Materials, entitled “Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure”, are invited that cover all aspects of crystal structural transitions, mechanical properties, optical properties, electronic properties, and magnetic properties (e.g., hardness, photoluminescence, superconductivity, magnetic resistance) of nanoscaled materials with various sizes and nanostructures/dimensions under high pressure but is not limited to these scopes. You are welcome to focus primarily on the new phenomena of nanomaterials under high pressure, and new developing high-pressure techniques and theoretical methods for studying nanoscale materials.

Full papers, communications, and reviews are all welcome.

Yours sincerely,

Prof. Dr. Quanjun Li
Prof. Dr. Xiaobing Liu
Guest Editors

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Keywords

high pressure
phase transition
nanomaterials
electronic properties
photoluminescence
metallization
low-dimensional materials

Published Papers (6 papers)

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Research

11 pages, 3510 KiB

Open AccessArticle

The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds

by Ran Liu, Dan Xu, Zhen Yao, Shifeng Niu and Bingbing Liu

Materials 2022, 15(14), 4986; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15144986 - 18 Jul 2022

Cited by 5 | Viewed by 1296

Abstract

The high-pressure phase diagram of Ag–N compounds is enriched by proposing three stable high-pressure phases (P4/mmm-AgN₂, P1-AgN₇ and P-1-AgN₇) and two metastable high-pressure phases (P-1-AgN₄ and P-1-AgN₈). The novel N₇ rings and N₂₀ rings are firstly found in the folded layer structure of P-1-AgN₇. The electronic structure properties of predicted five structures are studied by the calculations of the band structure and DOS. The analyses of ELF and Bader charge show that the strong N–N covalent bond interaction and the weak Ag–N ionic bond interaction constitute the stable mechanism of Ag–N compounds. The charge transfer between the Ag and N atoms plays an important role for the structural stability. Moreover, the P-1-AgN₇ and P-1-AgN₈ with the high-energy density and excellent detonation properties are potential candidates for new high-energy density species. Full article

(This article belongs to the Special Issue Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure)

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11 pages, 4268 KiB

Open AccessArticle

Size and Shape’s Effects on the High-Pressure Behavior of WS₂ Nanomaterials

by Lei Yue, Dan Xu, Ziyu Wei, Tingting Zhao, Tao Lin, Reshef Tenne, Alla Zak, Quanjun Li and Bingbing Liu

Materials 2022, 15(8), 2838; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15082838 - 12 Apr 2022

Cited by 5 | Viewed by 1771

Abstract

Exploring the behavior of nanocrystals with varying shapes and sizes under high pressure is crucial to understanding the relationship between the morphology and properties of nanomaterials. In this study, we investigated the compression behaviors of WS₂ nanotubes (NT-WS₂) and fullerene-like nanoparticles (IF-WS₂) by in situ high-pressure X-ray diffraction (XRD) and Raman spectroscopy. It was found that the bulk modulus of NT-WS₂ is 81.7 GPa, which is approximately twice as large as that of IF-WS₂ (46.3 GPa). This might be attributed to the fact that IF-WS₂ with larger d-spacing along the c-axis and higher defect density are more compressible under isotropic pressure than NT-WS₂. Thus, the slender NT-WS₂ possess a more stable crystal structure than the IF-WS₂. Our findings reveal that the effects of morphology and size play crucial roles in determining the high-pressure properties of WS₂ nanoparticles, and provide significant insight into the relationship between structure and properties. Full article

(This article belongs to the Special Issue Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure)

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10 pages, 28566 KiB

Open AccessArticle

First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

by Han Liu, Yaqian Dan, Ao Zhang, Siyuan Liu, Jincheng Yue, Junda Li, Xuejiao Ma, Yanping Huang, Yanhui Liu and Tian Cui

Materials 2022, 15(3), 1255; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15031255 - 08 Feb 2022

Cited by 2 | Viewed by 1658

Abstract

New, stable stoichiometries in Be-P systems are investigated up to 100 GPa by the CALYPSO structure prediction method. Along with the BeP₂-I4₁/amd structure, we identify two novel compounds of Be₃P₂-P-42₁m and Be₃P₂-C2/m. It should be noted that the Be-P compounds are predicted to be energetically unfavorable above 40 GPa. As can be seen, interesting structures may be experimentally synthesizable at modest pressure. Our results indicate that at 33.2 GPa, the most stable ambient-pressure tetragonal Be₃P₂-P-42₁m transitions to the monoclinic Be₃P₂-C2/m structure. Moreover, the predicted Be₃P₂-P-42₁m and Be₃P₂-C2/m phases are energetically favored compared with the Be₃P₂-Ia-3 structure synthesized experimentally. Electronic structure calculations reveal that BeP₂-I4₁/amd, Be₃P₂-P-42₁m, and Be₃P₂-C2/m are all semiconductors with a narrow band gap. The present findings offer insight and guidance for exploration toward further fundamental understanding and potential applications in the semiconductor field. Full article

(This article belongs to the Special Issue Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure)

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21 pages, 248827 KiB

Open AccessArticle

High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach

by Long Truong Nguyen and Guy Makov

Materials 2021, 14(21), 6552; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14216552 - 01 Nov 2021

Cited by 4 | Viewed by 1592

Abstract

Tin monoxide, SnO, and its analog, lead monoxide, PbO, have the same tetragonal P4/nmm structure, shaped by nonbonding dispersion forces and lone pairs. The high-pressure phases of SnO and PbO have been explored in several experimental and theoretical studies, with conflicting results. In this study, the high-pressure structures of SnO and PbO are investigated using density functional theory calculations combined with an evolutionary algorithm to identify novel high-pressure phases. We propose that the monoclinic P2₁/m SnO and orthorhombic Pmmn PbO phases, which are metastable at 0 GPa, are a slight rearrangement of the tetragonal P4/nmm-layered structure. These orthorhombic (and their closely related monoclinic) phases become more favored than the tetragonal phase upon compression. In particular, the transition pressures to the orthorhombic γ-phase Pmn2₁ of SnO/PbO and the monoclinic phase P2₁/m of SnO are found to be consistent with experimental studies. Two new high-pressure SnO/PbO polymorphs are predicted: the orthorhombic Pbcm phase of SnO and the monoclinic C₂/m of PbO. These phases are stabilized in our calculations when P > 65 GPa and P > 50 GPa, respectively. The weakening of the lone pair localization and elastic instability are the main drivers of pressure-induced phase transitions. Modulations of the SnO/PbO electronic structure due to structural transitions upon compression are also discussed. Full article

(This article belongs to the Special Issue Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure)

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18 pages, 11751 KiB

Open AccessArticle

High Strength Al–La, Al–Ce, and Al–Ni Eutectic Aluminum Alloys Obtained by High-Pressure Torsion

by Stanislav O. Rogachev, Evgeniya A. Naumova, Eva A. Lukina, Adrian V. Zavodov and Vladimir M. Khatkevich

Materials 2021, 14(21), 6404; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14216404 - 26 Oct 2021

Cited by 11 | Viewed by 1969

Abstract

A comparative analysis of the effect of high-pressure torsion (HPT) on the microstructure and tensile properties of the Al–10% La, Al–9% Ce, and Al–7% Ni model binary eutectic aluminum alloys is carried out. An HPT of 20-mm diameter specimens in as-cast state was carried out under constrained conditions, at room temperature, pressure P = 6 GPa, and number of turns N = 5. It is shown that the formation of nano- and submicrocrystalline structures and the refinement of eutectic particles in aluminum alloys simultaneously provide a multiple increase in strength while maintaining a high plasticity margin. This combination of properties has been achieved for the first time for severely deformed binary aluminum eutectics. The relationship between the type of eutectic particles, the structure formation process and the mechanical properties of the aluminum alloys has been established. The thermal stability of severely deformed aluminum alloys at heating up to 200 °C has been studied. Full article

(This article belongs to the Special Issue Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure)

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16 pages, 5131 KiB

Open AccessArticle

Pressure-Induced Variation of the Crystal Stacking Order in the Hydrogen-Bonded Quasi-Two-Dimensional Layered Material Cu(OH)Cl

by Hui Tian, Meiling Wang, Jian Zhang, Yanmei Ma, Hang Cui, Jiaxin Zhao, Qing Dong, Qiliang Cui and Bingbing Liu

Materials 2021, 14(17), 5019; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14175019 - 02 Sep 2021

Viewed by 1747

Abstract

The crystal stacking order plays a crucial role in determining the structure and physical properties of 2D layered materials. A variation in the stacking sequence of adjacent 2D building blocks causes drastic changes in their functionalities. In this work, the structural variation of belloite (Cu(OH)Cl), as a function of pressure, is presented. Through in situ synchrotron X-ray diffraction and Raman scattering studies, in combination with first-principles theoretical simulations, a structural transformation from the initial monoclinic phase into an orthorhombic one has been established at 18.7 GPa, featuring variations in the stacking sequence of the tectonic monolayers. In the monoclinic phase, they are arranged in an AAAA sequence. While in the orthorhombic phase, the monolayers are stacked in an ABAB sequence. Such phenomena are similar to those observed in van der Waals 2D materials, with pressure-induced changes in the stacking order between layers. In addition, an isostructural phase transition within the initial monoclinic phase is also observed to occur at 12.9–16 GPa, which is associated with layer-sliding and a change in hydrogen bond configuration. These results show that Cu(OH)Cl, as well as other hydrogen-bonded 2D layered materials, can provide a convenient platform for studying the effects of the crystal stacking order. Full article

(This article belongs to the Special Issue Advances in Structural Phase Transition and Physical Properties of Nanomaterials under High Pressure)

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