The phase diagram of Zn has been explored up to 140 GPa and 6000 K, by combining optical observations, x-ray diffraction, and ab-initio calculations. In the pressure range covered by this study, Zn is found to retain a hexagonal close-packed crystal symmetry up to the melting temperature. The known decrease of the axial ratio of the hcp phase of Zn under compression is observed in x-ray diffraction experiments from 300 K up to the melting temperature. The pressure at which the axial ratio reaches the square root of 3 value, around 10 GPa, is slightly affected by temperature. When this axial ratio is reached, we observed that single crystals of Zn, formed at high temperature, break into multiple polycrystals. In addition, a noticeable change in the pressure dependence of the axial ratio takes place at the same pressure. Both phenomena could be caused by an isomorphic second-order phase transition induced by pressure in Zn. The reported melt curve extends previous results from 24 to 135 GPa. The pressure dependence obtained for the melting temperature is accurately described up to 135 GPa by using a Simon-Glatzel equation. The determined melt curve agrees with previous low-pressure studies and with shock-wave experiments, with a melting temperature of 5060 K at 135 GPa. Finally, a thermal equation of state is reported, which at room-temperature agrees with the literature.
This paper reports the application of zinc oxide (ZnO) in the pressure sensors that can be integrated with a microelectromechanical system (MEMS). ZnO is one of the materials that has received a great deal of attention due to its unique properties of being a semiconductor with wide bandgap and piezoelectric effects. The simpler crystal growth mechanisms of ZnO have resulted in a lower cost of ZnO-based sensors. Different types of pressure sensors based on ZnO sensing elements have also been explored. A thin circular ZnO film was simulated as a piezoelectric sensor employing the finite element …
Studying the effect of high pressure (exceeding 10 kbar) on the structure of solids allows to gain deeper insight in the mechanism governing crystal structure stability. Here we report a study on the high-pressure behaviour of zinc difluoride (ZnF2) - an archetypical ionic compound which at ambient pressure adopts the rutile (TiO2) structure. Previous investigations, limited to a pressure of 15 GPa, revealed that this compound undergoes two pressure-induced phase transitions: TiO2 - CaCl2 at 4.5 GPa, and CaCl2 - HP-PdF2 at 10 GPa. Within this joint experimental-theoretical study we extend the …
Hall-effect and resistivity measurements in CdTe and ZnTe at high pressure: Electronic structure of impurities in the zincblende phase and the semi-metallic or metallic character of the high-pressure phases
Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
Universitat de Valencia（瓦伦西亚大学）；Universitat Politècnica de València（瓦伦西亚理工大学）；Université Amar Telidji de Laghouat（拉格瓦特阿马尔泰利吉大学）；CELLS-ALBA Synchrotron Light Facility（CELLS-ALBA同步辐射光源设施）
In this letter, we describe the stabilization of indium antimonide (InSb) in the high-pressure orthorhombic phase (InSb-III) at ambient conditions. Until now, InSb-III has only been observed above 9 GPa, or at around 3 GPa as a metastable structure during the phase transition from cubic zinc blende (InSb-I) to orthorhombic InSb-IV. The crystalline phase transition from InSb-I to InSb-III was driven by an ultrashort, laser-generated, non-hydrostatic pressure pulse. The transition occurred in preferred orientations locked to the initial orientation of the InSb-I crystal, breaking the symmetry of…
Low-temperature heat capacities (Cp) of nanostructured rock salt (rs-ZnO) and wurtzite (w-ZnO) polymorphs of zinc oxide were measured in the 2-315 K temperature range. No significant influence of nanostructuring on Cp of w-ZnO has been observed. The measured Cp of rock salt ZnO is lower than that of wurtzite ZnO below 100 K and is higher above this temperature. Using available thermodynamic data, we established that the equilibrium pressure between nanocrystalline w-ZnO and rs-ZnO is close to 4.6 GPa at 300 K (half as much as the onset pressure of direct phase transformation) and slightly chan…
Phase relations in the B-BN system have been studied ex situ and in situ at pressures 2-20 GPa and temperatures up to 2800 K. The evolution of topology of the B-BN phase diagram has been investigated up to 24 GPa using models of phenomenological thermodynamics with interaction parameters derived from our experimental data on phase equilibria at high pressures and high temperatures. There are two thermodynamically stable boron subnitrides in the system i.e. B13N2 and B50N2. Above 16.5 GPa the B50N2 = L + B13N2 peritectic reaction transforms to the solid-phase reaction of B50N2 decomposition int…
We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We find that the most stable structures of bismuth at 0 K are R-3m(0 ~ 3.29 GPa), Pbcm (3.29 GPa ~ 4.91 GPa), Cmce (4.91 GPa ~ 10.57 GPa) and Im-3m ( > 10.57 GPa), respectively. By quasi-harmonic approximation, we predicted the phase diagram of bismuth from first principles calculations. We found that the phase transition pressure reduces with increasing tempera…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of the C-H system at pressures up to 400 GPa using evolutionary structure prediction coupled with ab initio calculations and discovered that only saturated hydrocarbons are thermodynamically stable. Several stable methane-hydrogen co crystals are predicted: 2CH4 * H2, earlier obtained experimentally, is predicted to have I4/m space group and 2-90 GPa stability…
The effect of pressure ($P$) on magnetic susceptibility of CsCuCl$_3$ was examined in magnetic fields ($\rm μ_0$$H$) of up to 51 T using a proximity detector oscillator (PDO), and the $H$-$P$ phase diagram of CsCuCl$_3$ was constructed over the saturation field ($H_{\rm sat}$). We found that, with increasing $P$, $H_{\rm sat}$ increases and the uud-phase that appeared at $P$ = 0.7 GPa widened. Based on comparison between the experimental and calculated $H$-$P$ phase diagrams, the Y-phase was predicted to appear above 1.7 GPa. The interchain antiferromagnetic exchange interaction in the $ab$-pl…
Ab initio High-Pressure Phase Diagrams of Al-Mg Alloys in the Low Solute Concentration Limit
University College London（伦敦大学学院）；AWE Nuclear Security Technologies（阿韦核安全技术公司）；London Centre for Nanotechnology, University College London（伦敦大学学院纳米技术研究中心）；Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II（那不勒斯费德里科二世大学埃托雷·潘奇尼物理系）
It is well known that the crystalline structure of the III-V nanowires (NWs) is mainly controlled by the wetting contact angle of the catalyst droplet which can be tuned by the III and V flux. In this work we present a method to control the wurtzite (WZ) or zinc-blende (ZB) structure in self-catalyzed GaAs NWs grown by molecular beam epitaxy, using in situ reflection high energy electron diffraction (RHEED) diagram analysis. Since the diffraction patterns of the ZB and WZ structures differ according to the azimuth [1-10], it is possible to follow the evolution of the intensity of specific ZB a…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram up to high pressures. We present a comparison of three interatomic potential models, Tersoff, EDIP and GAP-20, focusing on their macroscopic properties, particularly on their melting transition and on identifying thermodynamically stable solid structures up to at least 100 GPa. The studied models all form graphite structures upon freezing at lower pressure,…
Polycrystalline samples of Co$_{1-x}$Cu$_x$MnGe ($x=0.05, 0.10, 0.15, 0.22$ and 0.35), prepared by arc melting under argon atmosphere, have been annealed at 1123 K with final furnace cooling. The samples have been investigated by powder X-ray diffraction (in function of temperature) and ac magnetic measurements (in function of temperature and applied hydrostatic pressure up to 12 kbar). On the basis of the experimental data, the $(p,T)$ phase diagrams have been determined. For the low Cu content ($x=0.05$, 0.10 and 0.15), the compounds show a martensitic transition between the low-temperature …
The experimental study of the CO$_2$ phase diagram is hampered by strong kinetic effects leading to wide regions of metastability and to large uncertainties in the location of phase boundaries. Here we determine the CO$_2$ phase boundaries by means of {\it ab initio} calculations of the Gibbs free energy of several molecular and non-molecular solid phases of CO$_2$. Temperature effects are included in the quasi-harmonic approximation. Contrary to previous results, we find that the boundary between non-molecular phases and phase V has a positive slope and starts at 21.5 GPa at $T$ = 0 K. A trip…
Electrical resistivity and ac-susceptibility measurements under high pressure were carried out in high-quality single crystals of $α$-Mn. The pressure-temperature phase diagram consists of an antiferromagnetic ordered phase (0<$P$<1.4 GPa, $T<T_{\rm N}$), a pressure-induced ordered phase (1.4<$P$<4.2-4.4 GPa, $T<T_{\rm A}$), and a paramagnetic phase. A significant increase was observed in the temperature dependence of ac-susceptibility at $T_{\rm A}$, indicating that the pressure-induced ordered phase has a spontaneous magnetic moment. Ferrimagnetic order and parasitic ferromagnetism are propo…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio evolutionary crystal structure prediction, and Density Functional Perturbation Theory. We find that below 100 GPa all stable and weakly metastable phases are insulating. This pressure marks the appearance of several new chemically-forbidden phases on the hull of stability, and the first onset of metalization in CaBH$_5$. Metallization is then gradually achie…
Single crystalline samples of the van der Waals antiferromagnet CrPS4 were studied by measurements of specific heat and comprehensive anisotropic temperature- and magnetic field-dependent magnetization. In addition, measurements of the heat capacity and magnetization were performed under pressures of up to ~21 kbar and ~14 kbar respectively. At ambient pressure, two magnetic transitions are observed, second order from a paramagnetic to an antiferromagnetic state at TN ~ 37 K, and a first-order spin reorientation transition at T* ~ 34 K. Anisotropic H - T phase diagrams were constructed using t…
