High-pressure Phase Research Articles

Recension of boron nitride phase diagram based on high-pressure and high-temperature experiments

Abstract Cubic boron nitride and hexagonal boron nitride are the two predominant crystalline structures of boron nitride. They can interconvert under varying pressure and temperature conditions. However, this transformation requires overcoming significant potential barriers in dynamics, which poses great difficulty in determining the c-BN/h-BN phase boundary. This study used high-pressure in situ differential thermal measurements to ascertain the temperature of h-BN/c-BN conversion within the commonly used pressure range (3–6 GPa) for the industrial synthesis of c-BN to constrain the P–T phase boundary of h-BN/c-BN in the pressure–temperature range as much as possible. Based on the analysis of the experimental data, it is determined that the relationship between pressure and temperature conforms to the following equation: P = a + 1 b T . Here, P denotes the pressure (GPa) and T is the temperature (K). The coefficients are a = −3.8±0.8 GPa and b = 229.8±17.1 GPa/K. These findings call into question existing high-pressure and high-temperature phase diagrams of boron nitride, which seem to overstate the phase boundary temperature between c-BN and h-BN. The BN phase diagram obtained from this study can provide critical temperature and pressure condition guidance for the industrial synthesis of c-BN, thus optimizing synthesis efficiency and product performance.

Temperature and volumetric effects on structural and dielectric properties of hybrid perovskites

Three-dimensional organic-inorganic perovskites are rapidly evolving materials with diverse applications. This study focuses on their two representatives - acetamidinium manganese(II) formate (AceMn) and formamidinium manganese(II) formate (FMDMn) – subjected to varying temperature and pressure. We show that AceMn undergoes atypical pressure-induced structural transformations at room temperature, increasing the symmetry from ambient-pressure P21/n phase II to the high-pressure Pbca phase III. In turn, FMDMn in its C2/c phase II displays temperature- and pressure-induced ordering of cage cations that proceeds without changing the phase symmetry or energy barriers. The FMD+ cations do not order under constant volume across the pressure-temperature plane, despite similar pressure and temperature evolution of the unit-cell parameters. Temperature and pressure affect the cage cations differently, which is particularly pronounced in their relaxation dynamics seen by dielectric spectroscopy. Their motion require a rearrangement of the metal-formate framework, resulting in the energy and volumetric barriers defined by temperature-independent activation energy and activation volume parameters. As this process is phonon-assisted, the relaxation time is strongly temperature-dependent. Consequently, relaxation times do not scale with unit-cell volume nor H-bond lengths in formates, offering the possibility of tuning their electronic properties by external stimuli (like temperature or pressure) even without any structural changes.

A Comparative Study of a High-Pressure Polymorph of I2O5 and its Ambient-Pressure Modification.

A hitherto unknown modification of I2O5 was obtained from high-pressure/high-temperature syntheses in a Walker-type multianvil device at 8 GPa and 250 °C. HP-I2O5 crystallizes in the monoclinic crystal system in the space group P21/c (no. 14) with the unit cell parameters a = 12.0612(3) Å, b = 4.8613(2) Å, c = 6.9585(2) Å, β = 100.10(1)° (at 173 K), and four formula units per cell. The single-crystal structure data are accompanied by powder X-ray diffraction data at ambient and elevated temperatures. Furthermore, DFT calculations were carried out to investigate the phase transition between the ambient-pressure polymorph NP-I2O5 to the newly synthesized high-pressure phase.

Improved mechanical and corrosion properties through high-pressure phase transition in a biodegradable Zn-1.5Mn alloy

Zn-Mn alloys are considered promising biodegradable metals for orthopedic applications due to their large elongation and favorable osteogenicity. However, the corrosion rate of Zn-Mn alloys could be improved to meet the degradation requirement for orthopedic implants. In this study, a Zn-1.5Mn alloy was prepared via high-pressure solid-solution (HPSS) treatment at 5 GPa and 380 °C for 1 h to cast ingots. Microstructural evaluation revealed the HPSS treatment caused a phase transition from a ζ-MnZn13 phase to an ε-MnZn3 phase. The electrode potential difference between the ε-MnZn3 and the α-Zn was significantly larger than between the ζ-MnZn13 and the α-Zn, leading to an accelerated corrosion rate of the HPSS-treated alloy. It showed an electrochemical corrosion rate of 0.343 mm/y and an immersion degradation rate of 0.028 mm/y, while the as-cast (AC) Zn-1.5Mn displayed an electrochemical corrosion rate of 0.216 mm/y and an immersion degradation rate of 0.026 mm/y. Further, the HPSS-treated Zn-1.5Mn exhibited a compressive yield strength of 202 MPa and a microhardness of 83.48 HV. In addition, the HPSS-treated Zn-1.5Mn exhibited a cell viability toward human umbilical vein endothelial cells (HUVEC) comparable to its AC and atmospheric pressure solid-solution-treated (APSS-treated) counterparts toward HUVEC, along with improved antibacterial activity.

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Transformational faulting in Mn2GeO4 from olivine to wadsleyite structure: Implications for physical mechanism of deep-focus earthquakes

High-pressure and temperature deformation experiments interfaced with acoustic emission (AE) monitoring have been conducted to study transformational faulting in Mn2GeO4 olivine, which transforms to the β phase, isostructural to wadsleyite. Metastable Mn2GeO4 olivine exhibits a marked embrittlement behavior at temperatures between 800 and 1100 K, emitting numerous AEs. At each temperature, brittle deformation is characterized by a two-stage process: (1) a “preparation” stage with numerous diffusedly located low-magnitude AEs and large b values (>2), and (2) a failure stage where larger-magnitude AEs form a planar distribution with b values about 1. Microstructure analysis reveals extensive kink band development in olivine grains in the recovered samples. Kink band boundaries (KBBs), with a typical thickness of ∼100 nm, are filled with a nanometric β-Mn2GeO4 “gouge”. A dense array of secondary shear localizations is often present within the kink bands, suggesting significant shear deformation therein. The combined observations suggest that faulting in metastable Mn2GeO4 olivine is a self-similar process, from grain-scale to the sample-scale. Both observed embrittlement behavior and the microstructure of metastable Mn2GeO4 olivine are essentially identical to those in Mg2GeO4 olivine we have reported previously, indicating that the physical mechanism of faulting in metastable olivine is insensitive to the specific crystallographic structure of the high-pressure phase. The low b values (about 1) observed in the faulting process in our experiments are similar to those of deep focus earthquakes in cold subduction zones. Our observed mechanism explains deep focus seismicity in cold metastable mantle wedges, provided that the self-similarity assumption holds to geological scales.

High-pressure phase equilibrium for carbon dioxide solubility with biofuels: Experimental and thermodynamic insights in 2,5-dimethylfuran and methyl levulinate

The solubility of carbon dioxide in two solvents, 2,5-dimethylfuran and methyl levulinate, were measured to high pressure, up to 9.1 MPa, at three different temperatures (283.15, 303.15 and 323.15) K. The new data were measured using both the isothermal synthetic technique and the variable volume synthetic method. Two methods were utilised to provide a level of data validation. The uncertainties in the measured data were critically estimated. The experimental phase equilibrium data were modeled using the Peng-Robinson equation of state and the Wong-Sandler mixing rule with a single set of binary interaction parameters for each system. The data indicated that the solubility of carbon dioxide in both 2,5-dimethylfuran and methyl levulinate at high pressures was relatively low, suggesting a low capacity of these biofuels to dissolve carbon dioxide at high pressure.

Dense Hydrated Magnesium Carbonate MgCO3·3H2O Phases.

The study of the structural stability of carbonates under different pressure and temperature conditions is important for modeling the carbon budget in the Earth's interior and the stability of carbonation products of carbon capture and storage (CCS) solutions. In this work, we confirm the existence of the two dense polymorphs of the hydrated magnesium carbonate MgCO3·3H2O nesquehonite mineral previously reported, and we characterize their structures using synchrotron single-crystal X-ray diffraction at 3.1 and 11.6 GPa. Phase transitions entail the distortion and atomic rearrangement of the Mg-centered polyhedra and the tilting of the [CO3] carbonate units. In particular, the Mg coordination number increases from 6 in nesquehonite to 7 in the second high-pressure phase, while maintaining a topology based on complex MgCO3(H2O)2 chains. We also studied their vibrational behavior upon compression using Raman spectroscopy and complemented the experimental results with density-functional theory (DFT) calculations. The role played by hydrogen bonds in the compressibility and the polymorphism of this hydrated carbonate is also discussed.

Pressure-induced shape and color changes and mechanical-stimulation-driven reverse transition in a one-dimensional hybrid halide

Dynamic crystals with directional deformations in response to external stimuli through molecular reconfiguration, are observed predominantly in certain organic crystals and metal complexes. Low-dimensional hybrid halides, resemble these materials due to the presence of strong hydrogen bonds between bulky organic moieties and inorganic units, whereas their dynamic behavior remains largely unexplored. Here we show that a one-dimensional hybrid halide (MV)BiBr5 (MV = methylviologen) undergoes an isosymmetric phase transition at hydrostatic pressure of 0.20 GPa, accompanied by a remarkable length expansion of 20–30% and red to dark yellow color change. Unexpectedly, the backward transition can be fully reversed by mechanical stimulation rather than decompression. In the high-pressure phase, the coexistence of strong Bi3+ lone pair stereochemical activity and large reorientations of the planar MV2+ cations, together with the newly formed CH···Br hydrogen interactions, are the structural features that facilitate microscopic changes and stabilize the metastable high-pressure phase at ambient conditions.

Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2

Efficient, reliable and easy-to-use structure recognition of atomic environments is essential for the analysis of atomic scale computer simulations. In this work, we train two neuronal network (NN) architectures, namely PointNet and dynamic graph convolutional NN (DG-CNN) using different hyperparameters and training regimes to assess their performance in structure identification tasks of atomistic structure data. We show benchmarks on simple crystal structures, where we can compare against established methods. The approach is subsequently extended to structurally more complex SiO2 phases. By making use of this structure recognition tool, we are able to achieve a deeper understanding of the crystallization process in amorphous SiO2 under shock compression. Lastly, we show how the NN based structure identification workflows can be integrated into OVITO using its python interface.

Artificial shock wave impact studies on Olivine single crystal - A Raman spectroscopic approach

After the invention of indoor tabletop shock tubes, studies on the impact of low-pressure acoustic shock waves on materials have been sufficiently conducted and found several spectacular phase transitions. However, the acoustic shock wave impact studies on minerals remain unexplored. The floodgates are to be opened by streamlining a systematic approach in bringing out a new era of spectacular findings as more and more minerals are involved in the investigation. Hence, in the present investigation, we have chosen one of the most prominent upper mantle earth minerals of α-Olivine (forsterite-Mg2SiO4) single crystal for the ex-situ shock wave recovery experiment with 2.0 MPa transient pressure. Raman spectroscopic technique has been utilized to examine the crystallographic stability of the title mineral. The observed shock-wave impact results demonstrate that the forsterite remains to be in the crystallized state maintaining the same space group of Pbnm, however, significant changes have been witnessed in the normalized intensity ratio of the characteristic doublet Raman peaks of the forsterite (asymmetry stretching SiO4 (824 cm−1)/symmetry stretching SiO4 (855 cm−1) such that the values are found to be 2.17, 2.27, 1.38, 0.51, and 2.43 against the number of shock pulses of 0, 1, 2, 3 and 4, respectively. It is to be noted that, we have found more pronounced changes in the doublet Raman peak intensity compared to the flat plate accelerator shock compression experiment on forsterite (Tielke et al., J. Geophys. Res. Planets (2022)) and the observed values are 0.8, 0.3, 0.6, 0.8 and 0.52 for 0, 21.3, 22.4, 38.9 and 41.8 GPa, respectively without undergoing any structural transitions towards the high-pressure phases. Based on the assessment of comparative results, tabletop shock-tubes can be strongly considered for mineralogical research to expand the current knowledge on the behaviors of the earth and space minerals under extreme-conditions.

Investigating the effect of external surface layer on high pressure phase evolution in a single crystal: A mechanics-based phase field study

Investigating the effect of external surface layer on high pressure phase evolution in a single crystal: A mechanics-based phase field study

New High-Pressure Phases of Titanite-Type CaTiSiO5 Predicted from First-Principles

New High-Pressure Phases of Titanite-Type CaTiSiO₅ Predicted from First-Principles

First-principles calculation of Hubbard U for Terbium metal under high pressure

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction U of elemental Terbium (Tb) metal in the pressure range ∼ 0–65 GPa. The resulting first-principles U values with experimental crystal structures enable us to examine the magnetic properties of Tb using a DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases—including hcp, α-Sm, and dhcp—are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard U substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary U information for other quantum many-body techniques to study Tb under extreme pressure conditions.

The evolution of yugawaralite structure at high pressure: A single-crystal X-ray diffraction study

The structural evolution of yugawaralite |Ca1.93Na0.08(H2O)8.1|[Al3.94Si12.06O32], space group Pc, a = 6.72309(15), b = 13.9990(2), c = 10.0477(2) Å, β = 111.164(2)°, V = 881.87(3) Å3, compressed in penetrating (ethanol:water 4:1) and non-penetrating (paraffin oil) media, was studied up to 3.2 GPa. Under the compression in a penetrating medium, yugawaralite experiences pressure-induced hydration. Additional H2O molecules occupy two positions which do not enter the coordination of the extra-framework cations: one of them is partially filled under ambient conditions, and the second is initially vacant. At around 2 GPa, yugawaralite experiences a phase transition with doubling of the a- and b-parameters of the unit cell. At high pressure the diffraction frames contain sharply broadened low-intensity diffuse reflections corresponding to a multiple increase of the unit cell metric. The structure of the high-pressure phase solved in the sub-cell, corresponding to the initial metric, is characterized by the disordering of the framework sub-chains in which the SiO4-tetrahedra become alternatively oriented. The pressure-induced structural changes are completely reversible. The compression of yugawaralite in a non-penetrating medium does not lead to radical structural changes. The structure symmetry is preserved; there are no signs of diffuse scattering or the splitting of atomic positions.

High-pressure phase transition in 3-D printed nanolamellar high-entropy alloy by imaging and simulation insights

We report on the high-resolution imaging and molecular dynamics simulations of a 3D-printed eutectic high-entropy alloy (EHEA) Ni40Co20Fe10Cr10Al18W2 consisting of nanolamellar BCC and FCC phases. The direct lattice imaging of 3D-printed samples shows the Kurdjumov–Sachs (K–S) orientation relation {111} FCC parallel to {110} BCC planes in the dual-phase lamellae. Unlike traditional iron and steels, this alloy shows an irreversible BCC-to-FCC phase transformation under high pressures. The nanolamellar morphology is maintained after pressure cycling to 30 GPa, and nano-diffraction studies show both layers to be in the FCC phase. The chemical compositions of the dual-phase lamellae after pressure recovery remain unchanged, suggesting a diffusion-less BCC–FCC transformation in this EHEA. The lattice imaging of the pressure-recovered sample does not show any specific orientation relation between the two resulting FCC phases, indicating that many grain orientations are produced during the BCC–FCC phase transformation. Molecular dynamics simulations on phase transformation in a nanolamellar BCC/FCC in K–S orientation show that phase transformation from BCC to FCC is completed under high pressures, and the FCC phase is retained on decompression aided by the stable interfaces. Our work elucidates the irreversible phase transformation under static compression, providing an understanding of the orientation relationships in 3-D printed EHEA under high pressures.

High-pressure phases of liquid silane studied using first-principles molecular dynamics simulations

High-pressure phases of liquid silane studied using first-principles molecular dynamics simulations

Unveiling the quasiparticle behaviour in the pressure-induced high-Tc phase of an iron-chalcogenide superconductor

Superconductivity of iron chalocogenides is strongly enhanced under applied pressure yet its underlying pairing mechanism remains elusive. Here, we present a quantum oscillations study up to 45 T in the high-Tc phase of tetragonal FeSe0.82S0.18 up to 22 kbar. Under applied pressure, the quasi-two-dimensional multi-band Fermi surface expands and the effective masses remain large, whereas the superconductivity displays a threefold enhancement. Comparing with chemical pressure tuning of FeSe1−xSx, the Fermi surface expands in a similar manner but the effective masses and Tc are suppressed. These differences may be attributed to the changes in the density of states influenced by the chalcogen height, which could promote stronger spin fluctuations pairing under pressure. Furthermore, our study also reveals unusual scattering and broadening of superconducting transitions in the high-pressure phase, indicating the presence of a complex pairing mechanism.

Effect of high pressure synthesis conditions on the formation of high entropy oxides

High entropy materials are often entropy stabilized, meaning that the configurational entropy from multiple elements sharing a single lattice site stabilizes the structure. In this work, we study how high-pressure synthesis conditions can stabilize or destabilize a high entropy oxide (HEO). We study the high-pressure and high-temperature phase equilibria of two well-known families of HEOs: the rock salt structured compound (Mg,Co,Ni,Cu,Zn)O, including some cation substitutions, and the spinel structured compound (Cr,Mn,Fe,Co,Ni)3O4. Syntheses were performed at various temperatures, pressures, and oxygen activity levels, resulting in dramatically different synthesis outcomes. In particular, in the rock salt HEO, we observe the competing tenorite and wurtzite phases and the possible formation of a layered rock salt phase while the spinel HEO is highly susceptible to partial decomposition into a mixture of rock salt and corundum phases. At the highest tested pressures, 15 GPa, we discover the transformation of the spinel HEO into a metastable modified ludwigite-type structure with the nominal formula (Cr,Mn,Fe,Co,Ni)4O5. The relationship between the synthesis conditions and the final reaction product is not straightforward. Nonetheless, we conclude that high-pressure conditions provide an important opportunity to synthesize high entropy phases that cannot be formed any other way.

Materials removal mechanism for ultra-precise cutting of single-crystal silicon with natural single-crystal diamond tools by experiment and atomic simulation

The influence of tool rake angle and cutting speed on the ultra-precision cutting of single crystal silicon with natural single crystal diamond tools is studied by experiment and molecular dynamics (MD) simulations. The findings demonstrate that the 0° rake angle tool attains superior surface quality, reduced cutting force and friction coefficient in comparison to the −10° and − 20° rake angle tools. Moreover, the MD results reveal that a smaller negative rake angle tool can decrease the formation of high pressure phase atoms and other defects. In addition, the PV, RMS and Ra surface roughness parameters decrease as the machine spindle speed increases. Additionally, higher cutting speeds improve the surface morphology of the machined workpiece and produce fewer defective atoms.