Hydrostatic Pressure Research Articles

High-pressure effects on the electronic properties and photoluminescence of Ag-doped CsCu2I3.

CsCu2I3 is a popular lead-free metal halide perovskite with good thermal and air stability. To facilitate its applications in optoelectronics, Ag doping and high pressure are employed in this work to improve the optoelectronic properties of CsCu2I3. Using first-principles calculations and experiments, the structural phase change of 10% Ag-doped CsCu2I3 is found to occur at about 4.0 GPa. This reveals the regulation of band structures by hydrostatic pressure. In addition, the high pressure not only increases the emission energy of photoluminescence of 10% Ag-doped CsCu2I3 by more than 0.2 eV, but also increases the emission intensity by multiple times. Finally, the origin of luminescence in 10% Ag-doped CsCu2I3 is attributed to the I vacancies. This work provides insight into the structure and optoelectronic properties of 10% Ag-doped CsCu2I3, and offers significant guidance for the design and manufacturing of future luminescence devices.

A Theoretical Investigation of Coal Fracture Evolution with Hydrostatic Pressure and its Validation by CT

A Theoretical Investigation of Coal Fracture Evolution with Hydrostatic Pressure and its Validation by CT

Test for the deep: magnetic loading characterization of elastomers under extreme hydrostatic pressures

Soft robot incarnates its unique advantages in deep-sea exploration, but grapples with high hydrostatic pressure’s unpredictable impact on its mechanical performances. In our previous work, a self-powered soft robot showed excellent work performance in the Mariana Trench at a depth of 11 000 m, yet experienced notable degradation in deforming capability. Here, we propose a magnetic loading method for characterizing elastomer’s mechanical properties under extremely high hydrostatic pressure of up to 120 MPa. This method facilitates remote loading and enables in-situ observation, so that the dimensions and deformation at high hydrostatic pressure are obtained and used for calculations. The results reveal that the Young’s modulus of Polydimethylsiloxane (PDMS) monotonously increases with pressure. It is found that the relative increase in Young’s modulus is determined by its initial value, which is 8% for an initial Young’s modulus of 2200 kPa and 38% for 660 kPa. The relation between initial Young’s modulus and relevant increase can be fitted by an exponential function. The bulk modulus of PDMS is about 1.4 GPa at 20 °C and is barely affected by hydrostatic pressure. The method can quantify alterations in the mechanical properties of elastomers induced by hydrostatic pressure, and provide guidance for the design of soft robots which serve in extreme pressure environment.

Structural, elastic, electronic, optical and anisotropy properties of newly quaternary Tl2HgGeSe4 via DFPT predictions associated to XPES and RS experiments

In the present work, we report on theoretical studies of thermodynamic properties, structural and dynamic stabilities, dependence of unit-cell parameters and elastic constants upon hydrostatic pressure, charge carrier effective masses, electronic and optical properties, contributions of interband transitions in the Brillouin zone of the novel Tl2HgGeSe4 crystal. The theoretical calculations within the framework of the density-functional perturbation theory (DFPT) are carried out employing different approaches to gain the best correspondence to the experimental data. The present theoretical data indicate the dynamical stability of the title crystal and they reveal that, under hydrostatic pressure, it is much more compressible along the a-axis than along the c-axis. Strikingly, the charge effective mass values (me∗\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$m_{e}^{{^{*} }}$$\\end{document} and mh∗\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$m_{h}^{{^{*} }}$$\\end{document}) vary considerably when the high symmetry direction changes indicating a relative anisotropy of the charge-carrier’s mobility. Furthermore, the Young modulus and compressibility are characterized by the maximum and minimum values (Emax\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E^{max}$$\\end{document} and Emin\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E^{\\min }$$\\end{document}) and (βmax\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\beta^{max}$$\\end{document} and βmin\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\beta^{\\min }$$\\end{document}) that are equal to (62.032 and 28.812) GPa and (13.672 and 6.7175) TPa–1, respectively. Additionally, we have performed calculations of the Raman spectra (RS) and reached a good correspondence with the experimental RS spectra of the Tl2HgGeSe4 crystal. The XPES associated to RS constitutes powerful techniques to explore the oxidized states of Se and Ge in Tl2HgGeSe4 system.

Twisted and Disconnected Chains: Flexible Linear Tetracuprous Arrays and a Decanuclear CuI Cluster as Blue- and Green/Yellow-Light Emitters.

Defined arrays of transition metal ions embedded in tailored polydentate ligand scaffolds allow for a systematic design of their physical properties. Such molecular strings of closed-shell transition metal centers are particularly interesting for Group 11 metal ions in the oxidation state +1 if they undergo metallophilic d10···d10 contact interactions since these clusters are oftentimes efficient photoluminescence (PL) emitters. Copper is particularly attractive as a sustainable earth-abundant coinage metal source and because of the ability of several CuI complexes to serve as powerful thermally activated delayed fluorescence (TADF) emitters in molecular/organic light-emitting devices (OLEDs). Our combined synthetic, crystallographic, photophysical, and computational study describes a straight tetracuprous array possessing a centrally disconnected CuI2···CuI2 chain and a continuous helically bent CuI4 complex. This molecular helix undergoes a facile rearrangement in diethyl ether solution, yielding an unprecedented nanosized CuI10 cluster (2.9 × 2.0 nm) upon crystallization. All three clusters show either bright blue phosphorescence, TADF, or green/yellow multiband phosphorescence with quantum yields between 6.5 and 67%, which is persistent under hydrostatic pressure up to 30 kbar. Temperature-dependent PL investigations in combination with time-dependent density-functional theory (TD-DFT) calculations and void space analyses of the crystal packings complement a comprehensive correlation between the molecular structures and photoluminescence properties.

Pressure-induced optical anisotropy of HfS2

The effect of pressure on Raman scattering (RS) in bulk HfS2 is investigated under hydrostatic and non-hydrostatic pressure conditions. The RS line shape does not change significantly in the hydrostatic regime up to P = 9.6 GPa, showing a systematic blueshift of the spectral features. In a non-hydrostatic environment, seven peaks appear in the spectrum at P = 7 GPa, which dominate the RS line shape up to P = 10.5 GPa. The change in the RS line shape manifests a pressure-induced phase transition in HfS2. The simultaneous observation of both low-pressure (LP) and high-pressure (HP) related RS peaks suggests the coexistence of two different phases over a wide pressure range. It is found that the HP-related phase is metastable and persists during the decompression cycle down to P = 1.2 GPa, while the LP-related features eventually recover at even lower pressure. The angle-resolved polarized RS performed under P = 7.4 GPa revealed a strong in-plane anisotropy of both the LP-related A1g mode and the HP peaks. The anisotropy is related to the possible distortion of the structure induced by the non-hydrostatic component of the pressure. The results are explained in terms of a distorted Pnma phase as a possible pressure-induced phase of HfS2.

Pressurized Phase Transitions Cascade in BaMn2P2 and BaMn2As2

The structural analogue of iron-based superconductors the BaMn2P2 and BaMn2As2 compounds under hydrostatic pressure upto 140 GPa were studied within the framework of DFT+U. The transition from an antiferromagnetic insulator to an antiferromagnetic metal is observed under pressure of 6.4 GPa for BaMn2P2 and 8.3 GPa for BaMn2As2. This second order phase transition to the AFM metallic state provides an appropriate normal state for possible superconductivity in these materials. Moreover, further increase in pressure leads to a series of first order magnetostructural phase transitions between different antiferromagnetic phases, then to a ferromagnetic metal and finally to a nonmagnetic metal. In case of doping, these compounds could potentially be superconductors under pressure (above 6–8 GPa) with critical temperature growing under pressure.

Effects of High Hydrostatic Pressure on the Distribution of Oligosaccharides, Pinitol, Soysapapogenol A, and Fatty Acids in Soybean

The effects of high hydrostatic pressure (HHP) treatment (100–600 MPa for 10–60 min) and thermal treatment (boiling for 10–60 min) on oligosaccharides, pinitol, and soyasapogenol A as taste ingredients in soybean (Glycine max (L.) Merr.) (cv. Yukihomare) were evaluated. Additionally, soybean-derived fatty acids such as α-linolenic acid, linoleic acid, oleic acid, palmitic acid, and stearic acid in pressurized soybeans were quantitatively analyzed. Sucrose, stachyose, and raffinose concentrations were decreased in all tested pressure and time combinations; however, pinitol concentrations were increased by specific pressure and time combinations at 100–400 MPa for 10–60 min. While the soyasapogenol A content in boiled soybeans decreased with increasing boiling time, that of pressurized soybeans was altered by specific pressure and time combinations. At the lower pressure and shorter time combinations, the essential fatty acids such as α-linolenic acid and linoleic acid showed higher contents. Stearic acid and oleic acid contents of pressurized soybeans increased at mild pressure levels (300–500 MPa). In contrast, the combination of higher pressure and longer time results in lower essential fatty acid contents. Non-thermal-pressurized soybeans have the potential to be a high-value food source with better taste due to the enrichment of low molecular weight components such as pinitol, free amino acids, and the reduction of isoflavones and Group A soyasapogenol.

Pressure effect on the structural, electronic, mechanical, optical and thermal properties of Ga2TiX6 (X = Cl, Br): A DFT simulation

The pressure effect on the physical properties of Ga2TiX6(X = Cl, Br) has been carried out through density function theory (DFT) accomplished via CASTEP guidelines. At ambient condition the structural aspects of Ga2TiX6(X = Cl, Br) show well accord with the previous theoretical data. A dramatically decrease of lattice constants, cell volumes and bond length with pressure is perceived. The negative enthalpy energy ensured the chemical formation of Ga2TiX6(X = Cl, Br). The positive stiffness constants (Cij) ensure the mechanical stability of Ga2TiX6(X = Cl, Br) at ambient and hydrostatic pressure. Moreover, the fundamental polycrystalline factors of phases Ga2TiX6(X = Cl, Br) such as bulk, shear and Young’s moduli, Poisson’s and Pugh’s fraction, machinability index as well as hardness of these materials have been calculated and discussed at ambient and hydrostatic pressure. Having very low values of bulk modulus (<100 GPa) they can be considered as soft materials. The increase of machinable index with pressure ensure the high lubricating properties, low friction, and high plastic strain of Ga2TiX6(X = Cl, Br) and also ensure their possible industrial applications. Band structure analysis ensure the semiconducting nature of Ga2TiX6(X = Cl, Br) at ambient condition but the semiconducting nature shift to metallic manner at 55 GPa and 65 Gpa respectively. The decrease of total density of states is observed at high pressure. The creation of new bond at high pressure is also observed in materials Ga2TiX6(X = Cl, Br). The investigated optical features ensured that the studied phases can be used in UV photodiodes, and UV light emitters since they revel intense peaks at UV region. Very low Debye temperature, melting temperature and thermal conductivity are observed at ambient condition which ensures that the compounds Ga2TiX6(X = Cl, Br) can be used as thermal barrier coating materials (TBC).

Pressure sensing of lysosomes enables control of TFEB responses in macrophages.

Polymers are endocytosed and hydrolysed by lysosomal enzymes to generate transportable solutes. While the transport of diverse organic solutes across the plasma membrane is well studied, their necessary ongoing efflux from the endocytic fluid into the cytosol is poorly appreciated by comparison. Myeloid cells that employ specialized types of endocytosis, that is, phagocytosis and macropinocytosis, are highly dependent on such transport pathways to prevent the build-up of hydrostatic pressure that otherwise offsets lysosomal dynamics including vesiculation, tubulation and fission. Without undergoing rupture, we found that lysosomes incurring this pressure owing to defects in solute efflux, are unable to retain luminal Na+, which collapses its gradient with the cytosol. This cation 'leak' is mediated by pressure-sensitive channels resident to lysosomes and leads to the inhibition of mTORC1, which is normally activated by Na+-coupled amino acid transporters driven by the Na+ gradient. As a consequence, the transcription factors TFEB/TFE3 are made active in macrophages with distended lysosomes. In addition to their role in lysosomal biogenesis, TFEB/TFE3 activation causes the release of MCP-1/CCL2. In catabolically stressed tissues, defects in efflux of solutes from the endocytic pathway leads to increased monocyte recruitment. Here we propose that macrophages respond to a pressure-sensing pathway on lysosomes to orchestrate lysosomal biogenesis as well as myeloid cell recruitment.

Effect of Hydrostatic Pressure and Heat Treatment on The Sandstone Dynamic Compressive Strength

Effect of Hydrostatic Pressure and Heat Treatment on The Sandstone Dynamic Compressive Strength

A cylindrical shell comprising multifunctional metamaterial cores with ultra-low frequency vibroacoustic reduction and mechanical performances

Deep-sea submersible is an important part of oceanic equipment, where special operating environment must require the outer material to have multifunctional properties such as load-bearing, buckling, and vibroacoustic suppression. Here, we proposed a novel metamaterial with excellent mechanical and ultra-low frequency vibroacoustic characteristics as a core material for cylindrical shells used in deep-sea submersibles. Compared to honeycomb materials, the proposed metamaterial utilized the design principles of local resonance theory, incorporating a subwavelength structure periodically embedded within the porous honeycomb structure. This configuration was expected to result in superior static and dynamic properties. Then, we systematically discussed the mechanical and vibroacoustic performance of sandwich cylindrical shells with metamaterial cores, characterized by positive or negative Poisson's ratios, to explore their potential for engineering applications in submerged pressure-resistant structures. The respective unit cells were designed to have equivalent load-bearing capabilities, and simulations were conducted to analyze the physical characteristics related to pressure resistance, buckling, and wave reduction. The results indicated that, compared to conventional honeycomb structures, the metamaterials based on PMMA could safely withstand hydrostatic pressures of nearly 7 MPa, resulting in nearly a twofold increase in structural strength. Additionally, the proposed metamaterials could open bandgaps in an ultra-low frequency range (with the normalized frequency Ω as low as 0.013) and an ultra-wide frequency range (with the bandwidth ratio as high as 83.50%), attributable to the coupling effect of traveling waves and subwavelength units. It is worth noting that the robustness and hydrostatic pressure insensitivity of the metamaterial were demonstrated in the studied hydrostatic pressure range of 0.1 MPa to 5 MPa. This work verified the feasibility of coupling the design between local resonance theory and porous structures, and provided guidance for the multifunctional design of sandwich cylindrical shells.

Prevalence of spinal meningeal diverticula in autosomal dominant polycystic kidney disease.

Autosomal dominant polycystic kidney disease (ADPKD) patients develop cysts in the kidneys, liver, spleen, pancreas, prostate and arachnoid spaces. In addition, spinal meningeal diverticula have been reported. To determine whether spinal meningeal diverticula are associated with ADPKD, we compare their prevalence in ADPKD subjects to a control cohort without ADPKD. ADPKD subjects and age-and gender-matched controls without ADPKD undergoing abdominal MRI from mid-thorax to the pelvis from 2003 to 2023 were retrospectively evaluated for spinal meningeal diverticula by 4 blinded observers. Prevalence of spinal meningeal diverticula in ADPKD was compared to control subjects, using t-test and correlated with clinical and laboratory data, and magnetic resonance imaging (MRI) features, including cyst volumes and cyst counts. Identification of spinal meningeal diverticula in ADPKD (n=285, median age, 47 [37,56]; 54% female) and control (n=285, median age, 47 [37,57]; 54% female) subjects had high inter-observer agreement (Pairwise Cohen kappa=0.74). Spinal meningeal diverticula were observed in 145 of 285 (51%) ADPKD subjects compared with 66 of 285 (23%) control subjects without ADPKD (p<0.001). Spinal meningeal diverticula in ADPKD were more prevalent in women (98 of 153 [64%]) than men (47 of 132 [36%], p<0.001). The mean number of spinal meningeal diverticula per affected ADPKD subject was 3.6 + 2.9 compared to 2.4 + 1.9 in controls with cysts (p<0.001). The median volume/interquartile range (IQR, 25%/75%) of spinal meningeal diverticula was 400 mm3 (210, 740) in ADPKD compared to 250 mm3 (180, 440) in controls (p<0.001). Mean/SD spinal meningeal diverticulum diameter was greater in the sacrum (7.3 + 4.1 mm) compared to thoracic (5.4 + 1.8 mm) and lumbar spine (5.8 + 2.0 mm), p<0.001, suggesting that that hydrostatic pressure contributed to enlargement. ADPKD has a high prevalence of spinal meningeal diverticula, particularly in women. ADPKD = Autosomal dominant polycystic kidney disease.

A facile method to fabricate superhydrophobic cotton fabrics finished using water-proof and antibacterial agent

Superhydrophobic emulsions (SHEs) based on fatty acids (stearic, palmitic, myristic and lauric acids)-melamine (FAMEs) was synthesized without emulsifier and applied on cotton fabric. The superhydrophobic compounds (FAME1, FAME2, FAME3 and FAME4) were successfully prepared on the basis of the reaction between fatty acid anhydrides and melamine. The chemical structures of the prepared FAME compounds were investigated using FTIR,1HNMR spectroscopy and elemental analysis. The cotton fabric samples were treated with the prepared emulsions using different concentrations in the range of 20 – 60 g/L. Hydrostatic pressure, water contact angle (WCA) and water permeability tests were performed on the treated samples. It was shown that super hydrophobicity of the fabric treated with stearic acid-melamine emulsion (60 g/L) recorded the best results due to the combined effect of surface roughness imparted by melamine and the low surface energy of stearic acid. Furthermore, antibacterial agent Biochrol WS1 in concentrations (2 and 8%) was simultaneously applied to the treated samples. The Kirby-Bauer disc diffusion method was used to estimate the biological activity of the treated cotton. Two strains of bacteria: Gram-positive (Bacillus subtilis - Staphylococcus aureus) and Gram-negative (Escherichia coli-Pseudomonas aeruginosa) were used for this purpose. The tensile strength of treated samples was measured as well. The results showed that the antibacterial and water-proof fabrics can be achieved by applying selected material without significant changes on their comfort properties.

Leveraging clay formwork 3D printing for reinforced concrete construction

ABSTRACT Robotic clay formwork three-dimensional printing combined with incremental concrete casting controls concrete's hydrostatic pressure and enables the production of building-scale structures. Clay formwork is self-demolding and less carbon intensive than concrete and polymer, often used in formwork additive manufacturing. This research investigates the recycling and reuse of clay to re-print formworks and tailors a self-compacting concrete formula with 60% reduced cement content and 90% larger maximum aggregate size. The study then explores integrating steel fibers and longitudinal rebars into the fabrication process to provide shear and bending reinforcement. When comparing the load-bearing behaviour of the fabricated beams against those cast traditionally using wooden formworks, the fabricated beams demonstrated 20% lower load-bearing capacity, with peak load mid-span deflections staying in a similar range. While more investigation is required to address formwork deformations using mixed steel fibers and recycled clay, this research paves the way for more sustainable concrete construction practices.

Effect of hydrostatic pressure on the supramolecular assembly of surfactant-cyclodextrin inclusion complexes.

The supramolecular assembly of simple colloids into complex, hierarchical structures arises from a delicate interplay of short-range directional and isotropic long-range forces. These assemblies are highly sensitive to environmental changes, such as temperature variations and the presence of specific molecules, making them promising candidates for nanomachine design. In this study, we investigate the effect of hydrostatic pressure, up to 1800 bar, on the supramolecular assemblies of cyclodextrin/surfactant complexes. Using small-angle neutron scattering, we demonstrate that while the overall structure of the supramolecular aggregates remains largely stable under pressure, the stiffness of the planar lattice formed by the inclusion complexes, the basic structural unit of the supramolecular assemblies, shows a fourfold increase between 250 and 1000 bar. These findings suggest that high-pressure studies can be exploited to better understand the mechanisms of supramolecular assembly processes, thereby aiding in the design of more robust and functional systems.

Investigation of the structural, Electronic and magnetic properties of Mn2PdSn Heusler alloy under hydrostatic pressure

The pressure effect on the structural, electronic and magnetic properties of Mn2PdSn Heusler alloy was investigated by the first-principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The exchange and correlation function has been chosen using generalized gradient approximation (GGA) within the parameterization of Perdew-burke-ernzerhof. The lattice constant, electronic density of state (DOS), and magnetic properties such as total magnetic moment were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature. The Mn2PdSn is stable in the Hg2CuTi-type structure. Furthermore, we expect an extraordinary occurrence of pressure-induced metallic ferrimagnetism to half-metallic ferromagnetism transition in the cubic phase of Mn2PdSn alloy at hydrostatic pressures of 10 GPa.

Atomic and electronic structures of Ni64Zr36 metallic glass under high pressure

Abstract Amorphous metallic alloys, also known as metallic glasses (MGs), are materials with unique physical properties resulting from their disordered yet densely packed atomic structure. The packing density of MGs can be further enhanced by external pressure, forcing the decrease of interatomic distances and modifying both the atomic and electronic structure of an alloy. This work reports on classical molecular dynamics (MD) and density functional theory (DFT) studies of Ni64Zr36 MG in a hydrostatic pressure range of 0-120 GPa. The MD simulations revealed that compression leads to enhanced short-range ordering by increasing the contribution of efficiently packed icosahedral-like clusters. According to the DFT calculations, for pressure above 50 GPa, Zr atoms show a significant change in electronic configuration, with a dominant charge transfer from their s and p to d-states and charge redistribution between Ni and Zr atoms. This variation is correlated with the appearance of pairs with significantly shortened interatomic distances, as detected by the MD. We conclude that the enhanced icosahedral ordering in Ni64Zr36 MG is induced not only by the pressure-driven densification of an alloy but also by a variation of its electronic structure.

A First-Principles Study of the Structural, Elastic, and Mechanical Characteristics of Mg2Ni Subjected to Pressure Conditions

This study employs first-principles calculations to examine structural, elastic, and mechanistic relationships of Mg2Ni alloys under varying conditions of pressure. The investigation encompasses Young’s modulus, bulk modulus, shear modulus, Poisson’s ratio, and anisotropy index, as well as sound velocity, Debye temperature, and related properties. Our findings indicate that the lattice parameters of Mg2Ni in its ground state are in agreement with values obtained experimentally and from the literature, confirming the reliability of the calculated results. Furthermore, a gradual decrease in the values of the lattice parameters a/a0 and c/c0 is observed with increasing pressure. Specifically, the values for C13 and C33 decrease at a hydrostatic pressure of 5 GPa, while C11 and C13 increase when the external hydrostatic pressure exceeds 5 GPa. All other elastic constants exhibit a consistent increasing trend with increasing pressure between 0 and 30 GPa, with C11 and C12 increasing at a faster rate than C44 and C66. In the 0–30 GPa pressure range, Mg2Ni satisfies the mechanical stability criterion, indicating its stable existence under these conditions. Additionally, the Poisson’s ratio of Mg2Ni consistently exceeds 0.26 over a range of pressures from 0 to 30 GPa, signifying ductility and demonstrating consistency with the value of B/G. The hardness of Mg2Ni increases within the pressure range of 0–5 GPa, but decreases above 5 GPa. Notably, the shear anisotropy of Mg2Ni exhibits greater significance than the compressive anisotropy, with its anisotropy intensifying under higher pressures. Both the sound anisotropy and the Debye temperature of Mg2Ni demonstrate an increasing trend with rising pressure.

A First-Principles Study of the Structural, Elastic, and Mechanical Characteristics of Mg2Ni Subjected to Pressure Conditions

This study employs first-principles calculations to examine structural, elastic, and mechanistic relationships of Mg2Ni alloys under varying conditions of pressure. The investigation encompasses Young’s modulus, bulk modulus, shear modulus, Poisson’s ratio, and anisotropy index, as well as sound velocity, Debye temperature, and related properties. Our findings indicate that the lattice parameters of Mg2Ni in its ground state are in agreement with values obtained experimentally and from the literature, confirming the reliability of the calculated results. Furthermore, a gradual decrease in the values of the lattice parameters a/a0 and c/c0 is observed with increasing pressure. Specifically, the values for C13 and C33 decrease at a hydrostatic pressure of 5 GPa, while C11 and C13 increase when the external hydrostatic pressure exceeds 5 GPa. All other elastic constants exhibit a consistent increasing trend with increasing pressure between 0 and 30 GPa, with C11 and C12 increasing at a faster rate than C44 and C66. In the 0–30 GPa pressure range, Mg2Ni satisfies the mechanical stability criterion, indicating its stable existence under these conditions. Additionally, the Poisson’s ratio of Mg2Ni consistently exceeds 0.26 over a range of pressures from 0 to 30 GPa, signifying ductility and demonstrating consistency with the value of B/G. The hardness of Mg2Ni increases within the pressure range of 0–5 GPa, but decreases above 5 GPa. Notably, the shear anisotropy of Mg2Ni exhibits greater significance than the compressive anisotropy, with its anisotropy intensifying under higher pressures. Both the sound anisotropy and the Debye temperature of Mg2Ni demonstrate an increasing trend with rising pressure.