GPa Pressure Research Articles

Investigation of the physical properties and pressure-induced band gap tuning of Sr3ZBr3 (Z=As, Sb) for optoelectronic and thermoelectric applications: A DFT - GGA and mBJ studies

This study discusses the feasibility of diversifying the scope of application of lead-free Sr3ZBr3 (Z = As, Sb) as promising materials for their enhanced electronic, mechanical, optical, thermodynamic, and thermoelectric properties using first-principles calculation based on Density Functional Theory (DFT). Both compounds have cubic crystal structures, and both materials' dynamic stability is validated by the lack of negative frequencies in their phonon dispersion spectra. Besides ground state physical characteristics, we also examined the impact of hydrostatic pressure (0–21 GPa) on electronic, mechanical, and optical properties. The lattice parameters exhibit a linear decrease from 6.27 to 5.61 Å for Sr3AsBr3 and 6.45 to 5.71 Å for Sr3SbBr3 under increasing pressure, attributed to bond length reduction, which alters their physical properties. Initially observed direct band gap (Γ-Γ) of Sr3AsBr3 and Sr3SbBr3 were 2.35 and 2.30 eV using modified Becke-Johnson (mBJ) functional which reduces to 1.15 and 0.82 eV as the compounds go from 0 to 21 GPa pressure. This study reveals enhanced optical properties under pressure, with broader spectral response, increased sensitivity, and improved dielectric constant. Optical absorption and conductivity also shift toward lower-energy photons. The investigation further shows that the compounds show brittle to ductile transition under high pressure. Their ductility and anisotropy nature are further enhanced with pressure along with other mechanical features. The thermodynamic properties indicate their ability to withstand and perform well at high temperatures and pressures. Lastly, the thermoelectric properties of Sr3ZBr3 (Z = As, Sb) were assessed through electrical and thermal conductivity, Seebeck coefficient, power factor (PF), and figure of merit (ZT) as a function of temperature. Both compounds exhibit high PF and near-unity ZT. These findings underscore their potential as strong candidates for optoelectronic and thermoelectric devices, owing to their direct bandgap and exceptional properties.

DFT based analysis of pressure driven mechanical, opto-electronic, and thermoelectric properties in lead-free InGeX3 (X = Cl, Br) perovskites for solar energy applications

Lead halide perovskites have distinct physiochemical properties and demonstrate remarkable power conversion efficiency. We used density functional theory to investigate the electrical, optical, structural, and elastic features of non-toxic InGeCl3 and InGeBr3 halide perovskite compounds at different hydrostatic pressures, from 0 to 8 GPa. InGeCl3 and InGeBr3 halide perovskite exhibit noteworthy changes in their electronic and optical properties under different pressure conditions. When the pressure is 0 GPa, the direct bandgap for InGeCl3 is 0.886 eV, and for InGeBr3 it is 0.536 eV. This gap decreases as the pressure rises. Specifically, InGeBr3 exhibits conducting properties at 3 GPa due to its larger bromine atoms, whereas InGeCl3 requires a higher pressure of 6 GPa to achieve similar conductivity. This type of nature suggests that larger halogen atoms reduce the bandgap more effectively under pressure. As the pressure increases, the behavior of the lattice constant and unit cell volume decreases constantly, from 5.257 and 145.267 Å3 for InGeCl3 to 5.509 and 167.168 Å3 for InGeBr3 at 0 GPa for both compounds. When subjected to pressure, the bonds between In-X and Ge-X atoms experience compression, leading to a decrease in surface area and an enhancement in mechanical strength. Overall, the compounds exhibit characteristics of semiconductors, as evidenced by evaluations of their electrical properties. As pressure increases, the bandgap decreases linearly, narrowing until it aligns with the Fermi level, leading to a transition toward a metallic state. In addition, the pressure induces a rise in the electrical density of states around the Fermi level by displacing valence band electrons in an upward direction. As pressure increases, the electron density peak shifts to lower photon energy values. Notably, InGeCl3 exhibits a more pronounced shift in this peak compared to InGeBr3, indicating greater sensitivity to pressure. In terms of optical properties, both compounds demonstrate significant absorption coefficients in the visible region, suggesting their potential suitability for photovoltaic applications. The dielectric constant, absorption, and reflectivity values all increase gradually as pressure increases. The absorption spectra shift toward longer wavelengths. Furthermore, the mechanical properties analysis reveals that all InGeX3 compounds are mechanically stable up to 8 GPa pressure.

Pressure induced tunable physical properties of cubic KHgF3 fluoro-perovskite: A first principle study

The structural, electronic, optical, mechanical, and thermodynamic properties of KHgF3 perovskite under various hydrostatic pressures are examined in this study in the frameworkof Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA) Perdew-Burke-Ernzerhof (PBE) exchange–correlation function. Tunable physical properties have been observed in KHgF3 as pressure is incrementally applied. The investigated compound displays mechanical instability beyond the pressure range of 0 to –10 GPa, as confirmed by the elastic constant analysis. Under ambient pressure, the lattice constants of KHgF3 closely align with theoretically calculated values, affirming the accuracy of this investigation. In addition, the bandgap of KHgF3 narrows with increasing pressure, facilitating easier electron transition from the valence band to the conduction band. The study reveals that when subjected to different hydrostatic pressures, fluctuations are observed in the peaks of the conductivity spectrum, loss spectrum, and absorption spectrum, particularly shifting towards higher photon energies, as analyzed through the optical properties. Moreover, KHgF3 exhibits ductile behavior at 0 GPa pressure, and this ductility rises with pressure. Thermodynamic analysis reveals a decrease in Debye temperature with increasing pressure, while the melting temperature rises correspondingly. The findings of this investigation also imply that KHgF3 can be a good candidate for optoelectronic device application under different hydrostatic pressures.

Structural and Electronic Phase Transitions in Three Stable Tin-Sulfur Metallic Chalcogenides under High Pressure.

As a representative homologous series, tin-bearing metallic chalcogenides (SnxSy) have sparked considerable attention because of their stoichiometric compositions and structural diversities. In this work, three stable compounds, SnS, Sn2S3, and SnS2, were screened from SnxSy and a comprehensive investigation on their structural and electrical transport properties was performed up to 60.1 GPa using a diamond anvil cell (DAC) under different hydrostatic environments. Upon nonhydrostatic compression, SnS underwent the Pnma-to-Cmcm transition accompanied by metallization at 7.6 GPa, followed by the Cmcm-to-Pm3̅m transformation at 17.8 GPa. For SnS2, the pressure-induced metallization and isostructural phase transition (IPT) occurred successively at 31.2 and 46.6 GPa, respectively. As an intermediate composition, Sn2S3 first experienced an IPT at 10.8 GPa, and then, the Pnma-to-Cmcm transition concomitantly with metallization occurred at 16.9 GPa, analogous to the high-pressure structural transformation routes of SnS and SnS2. The 0.6-5.4 GPa pressure hysteresis was detectable for the phase transitions of SnxSy under quasi-hydrostatic and hydrostatic conditions owing to the influence of deviatoric stress. In comprehensive consideration of our high-pressure Raman scattering and electrical conductivity results, the systematic construction of a pressure-phase state diagram on SnxSy not only unveils its composition-structure-property relation but also advances the in-depth exploration for other IVA-VIA metallic chalcogenides.

Insights into the pressure-dependent physical properties of cubic Ca3MF3 (M = As and Sb): First-principles calculations

Here, first-principles calculations have been employed to make a comparative study on structural, mechanical, electronic, and optical properties of new Ca3MF3 (M = As and Sb) photovoltaic compounds under pressure. The findings disclose that these two systems possess a direct band gap, showcasing a large tunable range under pressure, effectively encompassing the visible light spectrum. Adjusting various levels of hydrostatic pressure has effectively tuned both the band alignment and the effective masses of electrons and holes. Both compounds were initially identified as brittle materials at 0 GPa pressure; however, as the pressure increases, they transform, becoming highly anisotropic and ductile. Due to the material's mechanical robustness and enhanced ductility, as evidenced by its stress-induced mechanical properties, the Ca3MF3 (M = As and Sb) material shows potential for use in solar energy applications. Furthermore, as the influence of external pressure increases, the absorption edge seems to move slightly towards lower energy region. Optical properties show that the materials studied might be used from several optoelectronic devices in the visible and ultraviolet range area. Our findings show that pressure considerably influences the physicochemical properties of Ca3MF3 (M = As and Sb) compounds, which is a promising feature that can be useful for optoelectronic and photonic applications, for instance, light-emitting diodes, photodetectors, and solar cells.

X-ray induced synthesis of beta tin (β-Sn)

The destabilization of molecular structures via hard X-rays has been previously utilized to synthesize novel compounds. Here we report that the monochromatic X-ray induced decomposition of tin(II) oxalate (SnC2O4) at ambient and 0.6 GPa pressures lead to the formation of beta tin (β-Sn). At 1 GPa, only the degradation of SnC2O4 crystal structure is observed without any indication of β-Sn at the end of irradiation. The maximum transformation yield is achieved at 0.6 GPa suggesting the critical role of intermolecular distance in X-ray induced synthesis of β-Sn. Moreover, a modified Avrami equation is utilized to describe the kinetics and geometry of structural synthesis at ambient and 0.6 GPa. The obtained results demonstrate that X-ray irradiation can induce photochemical synthetic pathways different from conventional methods (e.g., high pressure, temperature, stoichiometric mixing) and that high pressure (HP) can be considered a tool to control X-ray induced photochemistry.

The direction of core solidification in asteroids: Implications for dynamo generation

Paleomagnetic studies of meteorites over the past two decades have revealed that the cores of multiple meteorite parent bodies, including those of certain chondritic groups, generated dynamo fields as they crystallised. However, uncertainties in the direction and mode of core solidification in asteroid-sized bodies have meant using the timings and durations of these fields to constrain parent body properties, such as size, is challenging. Here, we use updated equations of state and liquidus relationships for Fe-FeS liquids at low pressures to calculate the locations at which solids form in these cores. We perform these calculations for core-mantle boundary (CMB) pressures from 0–2 GPa, and Fe-FeS liquid concentrations on the iron-rich side of the eutectic, as well as two values of iron thermal expansivity that cover the measured uncertainties in this parameter, and adiabatic and conductive cooling of these cores. We predict inward core crystallisation from the CMB in asteroids due to their low < 0.5 GPa pressures regardless of the uncertainties in other key core parameters. However, due to low internal pressures in these cores, remelting of any iron snow, as proposed to generate Ganymede’s present-day field, may be unlikely as the cores are approximately isothermal. Therefore a different mode of inward core solidification is possibly required to explain compositionally-driven dynamo action in asteroids. Additionally, we identify possible regimes at higher > 0.6 − 2 GPa pressures in which crystallisation can occur concurrently at the CMB and the centre.

Shear strength and optical bandgap in As2Se3 glasses permanently compacted under GPa pressures

The application of GPa pressures on glassy As2Se3, at temperatures just below and above its glass transition, leads to permanently compacted glasses that exhibit increased densification. Also, melt-quenching of the same glass under a pressure of 7 GPa gives rise to the formation of its crystalline β-phase. The structure of these As2Se3 compacted solids have been explored by X-ray diffraction. Measurements of 10 MHz ultrasound velocities reveal that the density increase is associated with a substantial hardening of the elastic continuum as well as a growing shear strength of glassy solids: the shear modulus G increases by more than 35 % and the Poisson's ratio ν decreases by more than 13 %. The optical properties have been investigated by UV–VIS diffuse reflectance spectroscopy, which shows a well defined linear reduction of the optical bandgap Eg with increased density. All of these observations have been explained by considering a disordered layered structure of glassy As2Se3, where densification produced by compaction under GPa pressures gives rise to a progressive strengthening of the interlayer interactions.

Hydrogen production mechanism and catalytic productivity of Ni-X@g-C3N4 (X = precious and non-precious promoter metals) catalysts from KBH4 hydrolysis under stress loading and atmospheric pressure: Experimental analysis and molecular dynamics approach

In this study, the pressure effect of Ni-based catalysts added a second promoter metal to increase of catalyst performance supported a graphite carbon nitride (g-C3N4) monolayer on hydrogen release mechanisms from potassium boron hydride (KBH4) hydrolysis was investigated using molecular dynamics (MD) method based on tight-binding density functional theory (DFT). The use of the various promoters, such as transition metals (X = Cu, Ta and W) and noble metals (X = Pd, Pt and Rh) with applying a high external pressure was investigated to understand the role on catalytic performance of the Ni-based catalysts under stress loading. The g-C3N4 monolayer doped with Ni-X nano-catalysts was used for efficient H2 release from KBH4 hydrolysis. The computational results show that the number of H2 shows more increment with MD time for NiW and NiRh catalysts than other NiTa and NiCu (transition metals) and NiPd and NiPt (noble metals) under 0 GPa pressure. On the other hand, a notable increase in H2 amount is seen only NiCu and NiRh catalysts under 50 GPa. Also, the mechanism of the H2 production reaction from KBH4 hydrolysis of g-C3N4 doped NiCo catalysts was clarified. High-performance cost metal catalysts such as NiCo was investigated as both experimentally and modeling under atmospheric pressure to enhance its commercial application value. Some experimental applications and analyzes were also performed to measure the accuracy of the modeling for the relevant molecular groups in the system.

Relationship between sintering pressure and leach rate of polycrystalline diamond compacts (PDCs) using central composite design (CCD) modelling

The effect of sintering pressure on the microstructure, wear resistance and leachability of polycrystalline diamond (PDC) was studied using central composite design (CCD) modelling. Pressure and leachability had an inverse relationship due to reduced cobalt pool size and increased diamond contiguity with higher pressures. X-ray diffraction and X-ray fluorescence confirmed the selective removal of cobalt during leaching. The relationship between pressure and leachability was modelled as linear: Y = −1.047× + 11.139, valid within the 5–7 GPa pressure range. For a fixed temperature of 1600 °C, the optimum leach rate was 6.1 μm/h at 5 GPa. This study provided insights into optimizing PDC design and leaching processes for improved performance.

In Situ High-Pressure Correlated Transportation of Heavy Rare-Earth Perovskite Nickelates as Batch Synthesized within Eutectic Molten Salts at MPa-pO2.

The multiple magneto-/electrical quantum transitions discovered with d-band correlated metastable perovskite oxides, such as rare-earth nickelate (ReNiO3), enable applications in artificial intelligence and multifunctional sensors. Nevertheless, to date such investigation merely focuses on ReNiO3 with light or middle rare-earth composition, while the analogous explorations toward heavy rare-earth (ReHNiO3, ReH after Gd) are impeded by their ineffective material synthesis relying on GPa pressure. Herein, for the first time we synthesized the powder of ReHNiO3 in grams/batch with ∼1000 times lower pressure and ∼300 °C lower temperature in comparison to the previous ∼101 milligram/batch results, assisted by their eutectic precipitation and heterogeneous growth within alkali-metal halide molten salt at MPa oxygen pressures. Further in situ characterizations under high pressures within a diamond anvil cell reveal a distinguishing pressure predominated bad metal transport within the nonequilibrium state of ReHNiO3 showing high-pressure sensitivity up to 10 GPa, and the temperature dependences in electrical transportations are effectively frozen.

All-optical method to directly measure the pressure–volume–temperature equation of state of fluids in the diamond anvil cell

We have developed a new all-optical method to directly measure the pressure–volume–temperature (PVT) equation of state (EOS) of fluids and transparent solids in the diamond anvil high pressure cell by measuring the volume of the sample chamber. Our method combines confocal microscopy and white light interference with a new analysis method, which exploits the mutual dependence of sample density and refractive index: Experimentally, the refractive index determines the measured sample chamber thickness (and therefore the measured sample volume/density), yet the sample density is by far the dominant factor in determining the variation in the refractive index with pressure. Our analysis method allows us to obtain a set of values for the density and refractive index, which are mutually consistent and agree with the experimental data within error. We have conducted proof-of-concept experiments on a variety of samples (H2O, CH4, C2H6, C3H8, KCl, and NaCl) at ambient temperature and at high temperatures up to just above 500 K. Our proof-of-concept data demonstrate that our method is able to reproduce known fluid and solid EOS within error. Furthermore, we demonstrate that our method allows us to directly and routinely measure the PVT EOS of simple fluids at GPa pressures up to, at least, 514 K (the highest temperature reached in our study). A reasonable estimation of the known sources of error in our volume determinations indicates that the error is currently ±2.7% at high temperature and that it is feasible to reduce it to ca. ±1% in future work.

Mechanical and structural properties of monatomic zirconium metallic glass under pressure variations and annealing processes: A molecular dynamics study

The aim of this study is to investigate how different pressure levels and annealing times affect the local atomic structure and mechanical properties of pure zirconium metallic glasses. Using molecular dynamics simulations with the embedded atom method, we explored how these changes influence the material's inherent characteristics. Analysis of the radial distribution function, coordination number, and Voronoi tessellation revealed a spectrum of structural arrangements in metallic glass formed across a pressure range of 0–70 GPa. Additionally, the glass transition temperature increased with increasing pressure, accompanied by reduced free volume. The annealing process, ranging from 0 to 5 ns on metallic glass synthesized under 0 GPa pressure, showed the coordination number's significance in achieving a glassy state. Regarding mechanical behavior, both elastic constants and moduli showed a progressive increase with rising pressure, while Young's modulus and hardness displayed enhanced values with longer annealing times.

Mechanical and physical properties of epoxy/SiC composites simulated

This study aimed to predict the mechanical properties of SiC-reinforced epoxy. The cross-linked reinforced epoxy was simulated using Material Studio 7.0 (Accelrys, Inc.). Various percentages of SiC (0, 4, 6, 8, and 10) wt% were used in the simulations. A density curve and cell size diagram are obtained from MD simulations of SiC-epoxy nanocomposites. Under a 0.5 GPa pressure, Forcite dynamic simulations showed that amorphous cells have densities that are close to epoxy density (1.2 g cm−3). Simulations have shown that epoxy/SiC composites respond well to a variety of mechanical strains. Increasing the SiC weight percentage increases the stiffness matrix coefficient of epoxy composites, which is demonstrated by increased stiffness matrix coefficients. Computational studies of epoxy/SiC composites have suggested up to 10% SiC nanoparticles by weight will maintain the epoxy matrix’s density in industrial applications.

Shock response of two epoxy resins at up to 330 GPa pressure

Experimental studies of the shock wave properties of two epoxy resins with the same composition but different curing temperatures (160 and 200 °C) at up to 330 GPa pressure have been carried out. Laser interferometry was used to record particle velocity profiles at up to 73 GPa pressure while measuring the shock wave velocity. The release sound velocity was experimentally determined in the 3–73 GPa pressure range. Cumulative explosive shock wave generators were used to study the shock Hugoniot of epoxy resins at pressures above 100 GPa. It was shown that the shock compressibility data of both samples are approximated by a single shock Hugoniot within the experimental error. A kink on Hugoniot recorded close to 25 GPa pressure indicates a chemical decomposition in epoxy resin. Above this kink, a change in the shock wave front structure was recorded. Hugoniots of epoxy resin and unidirectional carbon/epoxy composite were compared at up to 370 GPa 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.

Pressure induced impact on mechanical, electrical, optical, and thermal properties of Li4OX2 (X = Cl, Br and I): DFT study

We investigate the pressure effect on Li4OX2 (X = Cl, Br, and I) for the first time using DFT simulation. Li4OCl2 shows mechanical stability up to 8 GPa, whereas Li4OBr2 has stability up to 30 GPa pressure according to the Born stability criteria. In contrast, Li4Ol2 becomes unstable above 3.0 GPa pressure. Hence, anomalies were observed for Li4OX2 (X = Cl, Br, and I) solid electrolyte for elastic parameters, Cij under pressure study. The elastic moduli are isotropic in the xy plane, conversely, along the xz and yz plane anisotropic behavior is observed. There is a band gap that exists at zero temperature and pressure. The contribution at the fermi level mainly comes from the O 2p states. The highest reflectivity (∼98 %) was observed for Li4OCl2 at ∼ 17 eV in the IR-visible-UV region showing that this material under study may be considered as a potential coating material to avoid solar heating. The smaller value of the volume thermal expansion coefficient for Li4OCl2 indicates stronger atomic bonding exists, which was also observed from the elastic parameter analysis.

Hydrostatic pressure-induced transformations and multifunctional properties of Francium-based halide perovskite FrCaCl3: Insights from first-principles calculations

Under varying hydrostatic pressures ranging from 0 to 150 GPa, first-principles calculations were conducted to investigate the structural, electronic, bonding, optical, elastic, and mechanical characteristics of the Lead (Pb)-free halide perovskite FrCaCl3 using both the GGA and hybrid HSE06 parameterized density functional theory (DFT). Since the FrCaCl3 cubic perovskite has not yet been synthesized experimentally, its structural and thermodynamic stabilities are confirmed by the Goldschmidt tolerance factor, the octahedral factor, and the formation energy. The induction of pressure has caused a simultaneous decrease in both the lattice parameters and the electronic band gap. Applying the hybrid HSE06 potential refines the accuracy of the band gap, with values decreasing from 5.705 to 2.618 eV from 0 to 150 GPa pressure, suggesting improved optoelectronic attributes. Employing pressure facilitates the formation of stronger chemical bonds characterized by reduced bond lengths. The investigation of optical functions demonstrates that with increased pressure ranging to 150 GPa, the optical conductivity along with the absorption coefficient is oriented towards the low-energy region. The FrCaCl3 perovskite has the prospect to be used in X-ray imaging and other fields of nuclear medicine and diagnostics as it contains the radioactive element Francium (Fr). Additionally, it is found via the study of mechanical characteristics that FrCaCl3 is mechanically stable under various applied pressure, and adding pressure makes it more ductile as well as more anisotropic.

Magnetic properties of Dy[formula omitted](Co,Ni) compounds at ambient and high pressures

Dy3Co, in addition to two antiferromagnetic (AFM) transitions (35 K and TN∼ 44 K), exhibits a Griffiths-like phase around 65 K and it persists up to ∼1 GPa pressure. External pressure alters the magnetic state significantly and results in increase (decrease) of TN (TAF) by 6.5% (∼13%) with dTN/dP ∼ 3 K/GPa (dTAF/dP ∼ −4.5 K/GPa). Increase in metamagnetic critical field and other changes with pressure indicate the strengthening of AFM interactions in Dy3Co. On the other hand, Dy3Ni shows three magnetic transitions at To∼ 55 K, T1∼ 39 K (AFM) and T2∼ 24 K (AFM). Experimental evidence points to the magnetic ordering temperature to be at To∼55 K instead of 39 K as claimed by certain reports. External pressure reduces (increases) the transition temperature To (T1) by ∼7.9% (7.6%) at a rate of −3.5 K/GPa (2.5 K/GPa). Pressure has only marginal effect on the other low temperature transition at T2. Additionally, ac-susceptibility data exhibit spin-glass like features, which seem to arise from domain wall movements and probably random freezing of small components of spins, coexisting with dominant long-ranged non-collinear AFM structure in these compounds.

Ethane under pressure revisited using x-ray diffraction, Raman spectroscopy, infrared absorption, and abinitio calculations up to 150 GPa.

Ethane (C2H6) is anticipated to be the most stable compound within the carbon-hydrogen system under the 100GPa pressure range. Nevertheless, the properties of ethane under pressure are still poorly documented. Here, we present a comprehensive study of the structural and vibrational properties of C2H6 in a diamond anvil cell at pressures up to 150GPa. To obtain detailed data, ethane single-crystal was grown in a helium pressure-transmitting medium. Utilizing single-crystal x-ray diffraction, the distortion mechanism between the tetragonal and monoclinic phases, occurring over the 3.2-5.2GPa pressure range, is disclosed. Subsequently, no phase transition is observed up to 150GPa. The accurately measured compression curve is compared to various computational approximations. The vibrational modes measured by Raman spectroscopy and infrared absorption are well identified, and their evolution is well reproduced by abinitio calculations. In particular, an unusual anticrossing phenomenon occurs near 40GPa between a rocking and a stretching mode, likely attributable to intermolecular interactions through hydrogen bonding.