scholarly journals Experimental and Computational Studies on Superhard Material Rhenium Diboride under Ultrahigh Pressures

Materials ◽  
2020 ◽  
Vol 13 (7) ◽  
pp. 1657 ◽  
Author(s):  
Kaleb C. Burrage ◽  
Chia-Min Lin ◽  
Wei-Chih Chen ◽  
Cheng-Chien Chen ◽  
Yogesh K. Vohra
Keyword(s):  
Density Functional ◽  
Hexagonal Phase ◽  
Extreme Environment ◽  
Ultrahigh Pressure ◽  
Maximum Pressure ◽  
Pressure Derivative ◽  
Crystal Anisotropy ◽  
Axis Compression ◽  
Diamond Anvil ◽  
Rhenium Diboride

An emerging class of superhard materials for extreme environment applications are compounds formed by heavy transition metals with light elements. In this work, ultrahigh pressure experiments on transition metal rhenium diboride (ReB2) were carried out in a diamond anvil cell under isothermal and non-hydrostatic compression. Two independent high-pressure experiments were carried out on ReB2 for the first time up to a pressure of 241 GPa (volume compression V/V0 = 0.731 ± 0.004), with platinum as an internal pressure standard in X-ray diffraction studies. The hexagonal phase of ReB2 was stable under highest pressure, and the anisotropy between the a-axis and c-axis compression increases with pressure to 241 GPa. The measured equation of state (EOS) above the yield stress of ReB2 is well represented by the bulk modulus K0 = 364 GPa and its first pressure derivative K0´ = 3.53. Corresponding density-functional-theory (DFT) simulations of the EOS and elastic constants agreed well with the experimental data. DFT results indicated that ReB2 becomes more ductile with enhanced tendency towards metallic bonding under compression. The DFT results also showed strong crystal anisotropy up to the maximum pressure under study. The pressure-enhanced electron density distribution along the Re and B bond direction renders the material highly incompressible along the c-axis. Our study helps to establish the fundamental basis for anisotropic compression of ReB2 under ultrahigh pressures.

CORRELATION BETWEEN STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF UGa3 UP TO 30 GPa

2011 ◽  
Vol 25 (04) ◽  
pp. 551-559 ◽  
Author(s):  
V. KATHIRVEL ◽  
SHARAT CHANDRA ◽  
N. V. CHANDRA SHEKAR ◽  
P. CH. SAHU ◽  
M. RAJAGOPALAN
Keyword(s):  
Structural Stability ◽  
High Pressures ◽  
Structural Phase ◽  
Maximum Pressure ◽  
Full Potential ◽  
X Ray Diffraction ◽  
Pressure Derivative ◽  
Augmented Plane Wave ◽  
Diamond Anvil ◽  
Structure Calculations

High-pressure angle-dispersive X-ray diffraction experiments were performed on UGa 3 up to 30 GPa within a diamond-anvil cell. UGa 3 remains in its cubic AuCu 3 type structure up to the maximum pressure studied and does not show any structural phase transition. To understand the structural stability of UGa 3, band structure calculations were performed as a function of reduced volume using the full-potential linear augmented plane wave (FP-LAPW) method. The results show that the Fermi level coincides with a deep valley in the density of states (DOS) curve in the antiferromagnetic state, whereas it lies near a valley (towards the bonding side) in the nonmagnetic state. At high pressures, the DOS near EF does not show much variation in both the cases. The experimental and theoretical equation of state, bulk modulus, and its pressure derivative values are also reported. The pressure dependence of magnetic moment shows a linear decrease at the rate of dμ/dP = -0.027 μ B / GPa .

scholarly journals Compressibility and Phase Stability of Iron-Rich Ankerite

Minerals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 607
Author(s):  
Raquel Chuliá-Jordán ◽  
David Santamaria-Perez ◽  
Javier Ruiz-Fuertes ◽  
Alberto Otero-de-la-Roza ◽  
Catalin Popescu
Keyword(s):  
High Pressure ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
High Pressure Phase ◽  
Stable Phase ◽  
Pressure Derivative ◽  
Reversible Phase Transition ◽  
Murnaghan Equation ◽  
Pressure Phase

The structure of the naturally occurring, iron-rich mineral Ca1.08(6)Mg0.24(2)Fe0.64(4)Mn0.04(1)(CO3)2 ankerite was studied in a joint experimental and computational study. Synchrotron X-ray powder diffraction measurements up to 20 GPa were complemented by density functional theory calculations. The rhombohedral ankerite structure is stable under compression up to 12 GPa. A third-order Birch–Murnaghan equation of state yields V0 = 328.2(3) Å3, bulk modulus B0 = 89(4) GPa, and its first-pressure derivative B’0 = 5.3(8)—values which are in good agreement with those obtained in our calculations for an ideal CaFe(CO3)2 ankerite composition. At 12 GPa, the iron-rich ankerite structure undergoes a reversible phase transition that could be a consequence of increasingly non-hydrostatic conditions above 10 GPa. The high-pressure phase could not be characterized. DFT calculations were used to explore the relative stability of several potential high-pressure phases (dolomite-II-, dolomite-III- and dolomite-V-type structures), and suggest that the dolomite-V phase is the thermodynamically stable phase above 5 GPa. A novel high-pressure polymorph more stable than the dolomite-III-type phase for ideal CaFe(CO3)2 ankerite was also proposed. This high-pressure phase consists of Fe and Ca atoms in sevenfold and ninefold coordination, respectively, while carbonate groups remain in a trigonal planar configuration. This phase could be a candidate structure for dense carbonates in other compositional systems.

scholarly journals Liquid Crystal Ordering in the Hexagonal Phase of Rod-Coil Diblock Copolymers

Polymers ◽  
2020 ◽  
Vol 12 (6) ◽  
pp. 1262
Author(s):  
Mikhail A. Osipov ◽  
Maxim V. Gorkunov ◽  
Alexander A. Antonov
Keyword(s):  
Liquid Crystal ◽  
Order Parameter ◽  
Density Functional ◽  
Diblock Copolymers ◽  
Microphase Separation ◽  
Hexagonal Phase ◽  
Orientational Order ◽  
Order Parameters ◽  
Copolymer Composition ◽  
Rigid Rod

Density functional theory of rod-coil diblock copolymers, developed recently by the authors, has been generalised and used to study the liquid crystal ordering and microphase separation effects in the hexagonal, lamellar and nematic phases. The translational order parameters of rod and coil monomers and the orientational order parameters of rod-like fragments of the copolymer chains have been determined numerically by direct minimization of the free energy. The phase diagram has been derived containing the isotropic, the lamellar and the hexagonal phases which is consistent with typical experimental data. The order parameter profiles as functions of temperature and the copolymer composition have also been determined in different anisotropic phases. Finally, the spatial distributions of the density of rigid rod fragments and of the corresponding orientational order parameter in the hexagonal phase have been calculated.

First principles calculations of structural, electronic and optical properties of InN compound

2015 ◽  
Vol 29 (05) ◽  
pp. 1550028 ◽  
Author(s):  
R. Graine ◽  
R. Chemam ◽  
F. Z. Gasmi ◽  
R. Nouri ◽  
H. Meradji ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Local Density ◽  
Indium Nitride ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Electronic And Optical Properties

We carried out ab initio calculations of structural, electronic and optical properties of Indium nitride ( InN ) compound in both zinc blende and wurtzite phases, using the full-potential linearized augmented plane wave method (FP-LAPW), within the framework of density functional theory (DFT). For the exchange and correlation potential, local density approximation (LDA) and generalized gradient approximation (GGA) were used. Moreover, the alternative form of GGA proposed by Engel and Vosko (EV-GGA) and modified Becke–Johnson schemes (mBJ) were also applied for band structure calculations. Ground state properties such as lattice parameter, bulk modulus and its pressure derivative are calculated. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show good agreement with the available data. The calculated band structure shows a direct band gap Γ → Γ. In the optical properties section, several optical quantities are investigated; in particular we have deduced the interband transitions from the imaginary part of the dielectric function.

scholarly journals Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

2016 ◽  
Vol 113 (18) ◽  
pp. 4953-4957 ◽  
Author(s):  
Carlo Pierleoni ◽  
Miguel A. Morales ◽  
Giovanni Rillo ◽  
Markus Holzmann ◽  
David M. Ceperley
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Density Functional ◽  
Fluid Phase ◽  
Transition Line ◽  
Energy Applications ◽  
First Order Phase Transition ◽  
Fundamental Research ◽  
Diamond Anvil ◽  
First Order Phase

The phase diagram of high-pressure hydrogen is of great interest for fundamental research, planetary physics, and energy applications. A first-order phase transition in the fluid phase between a molecular insulating fluid and a monoatomic metallic fluid has been predicted. The existence and precise location of the transition line is relevant for planetary models. Recent experiments reported contrasting results about the location of the transition. Theoretical results based on density functional theory are also very scattered. We report highly accurate coupled electron–ion Monte Carlo calculations of this transition, finding results that lie between the two experimental predictions, close to that measured in diamond anvil cell experiments but at 25–30 GPa higher pressure. The transition along an isotherm is signaled by a discontinuity in the specific volume, a sudden dissociation of the molecules, a jump in electrical conductivity, and loss of electron localization.

Dynamic failure analysis of static seals under pressure fluctuation in an ultrahigh-pressure water piston pump

2021 ◽  
pp. 095440622110520
Author(s):  
Qian Cheng ◽  
Yinshui Liu ◽  
Zhenyao Wang ◽  
Defa Wu ◽  
Yunxiang Ma
Keyword(s):  
Element Model ◽  
Piston Pump ◽  
Ultrahigh Pressure ◽  
Maximum Pressure ◽  
Seal Ring ◽  
Face Seal ◽  
Dynamic Failure ◽  
Rubber Material ◽  
The Face ◽  
Sealing Ring

For ultrahigh-pressure piston pumps, in the reciprocating action of the piston, the fretting between the static face seal and the mating surface occurs with the change of the pressure in the piston chamber. This phenomenon will seriously affect the service life of the seal ring and lead to the failure of the pump. However, the failure of static seals used to seal ultrahigh-pressures is usually studied from the directions of shear, stress, or rubber material. These studies cannot explain the failure phenomenon of the sealing ring found in our experiment. This paper analyzed the failure of the face seal ring in a piston pump with a maximum pressure of 120 MPa. A two-dimensional axisymmetric finite element model was established based on the Mooney-Rivlin constitutive relation of the rubber material, and the fretting conditions of the sealing ring were analyzed. Combined with the wear scars observed by the scanning electron microscope the face seal ring’s dynamic failure mechanism on the ultrahigh-pressure piston pump was determined. A better sealing scheme was proposed and verified by the duration test of the pump, which provided a basis for the design of the sealing of the ultrahigh-pressure fluid with high-frequency fluctuations.

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

2013 ◽  
Vol 27 (30) ◽  
pp. 1350224 ◽  
Author(s):  
N. ARIKAN ◽  
M. ERSEN ◽  
H. Y. OCAK ◽  
A. İYIGÖR ◽  
A. CANDAN ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Phonon Dispersion ◽  
High Symmetry ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Phonon Dispersion Curves ◽  
Lattice Constants ◽  
Density Functional Perturbation Theory ◽  
Phonon Properties

In this paper, the structural, elastic and phonon properties of Ti 3 Al and Y 3 Al in L1 2( Cu 3 Al ) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0–500 K are obtained using the quasi-harmonic model.

scholarly journals Closed-loop control of a dual-fuel engine working with different combustion modes using in-cylinder pressure feedback

2019 ◽  
Vol 21 (3) ◽  
pp. 484-496 ◽  
Author(s):  
Carlos Guardiola ◽  
Benjamín Pla ◽  
Pau Bares ◽  
Alvin Barbier
Keyword(s):  
Closed Loop ◽  
Combustion Engine ◽  
Fuel Combustion ◽  
Operating Conditions ◽  
Dual Fuel ◽  
Maximum Pressure ◽  
Cylinder Pressure ◽  
Pressure Derivative ◽  
Combustion Modes ◽  
Dual Fuel Combustion

This work presents a closed-loop combustion control concept using in-cylinder pressure as a feedback in a dual-fuel combustion engine. At low load, reactivity controlled compression ignition combustion was used while a diffusive dual-fuel combustion was performed at higher loads. The aim of the presented controller is to maintain the indicated mean effective pressure and the combustion phasing at a target value, and to keep the maximum pressure derivative under a limit to avoid engine damage in all the combustion modes by cyclically adapting the injection settings. Various tests were performed at steady-state conditions showing good abilities to fulfil the expected operating conditions but also to reject disturbances such as intake pressure or exhaust gas recirculation variations. Finally, the proposed control strategy was tested during a load transient resulting in a combustion switching-mode and the results exhibited the closed-loop potential for controlling such combustion concept.

Compare Study of Electronic Structure, Chemical Bonding and Elastic Properties of Ti3AC2 (A=Al, Si, Sn) by First-Principles

2012 ◽  
Vol 624 ◽  
pp. 117-121 ◽  
Author(s):  
Fan Jun Zeng ◽  
Qing Lin Xia
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Chemical Bonding ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Hexagonal Phase ◽  
Partial Density ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Compare Study

The electronic structure, chemical bonding and elastic properties of Ti3AC2 (A=Al, Si, Sn) were investigated by generalized gradient approximation (GGA) based on density functional theory (DFT). The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data. The density of state (DOS) and partial density of states (PDOS) show that the DOS at the Fermi level (EF) is located at the bottom of a valley and originate mainly from the Ti-3d electrons. Population analyses suggest that there are strong covalent bonding in Ti1-C and Ti2-C atoms in Ti3AC2 (A=Al, Si, Sn). Single-crystal elasticity constants were calculated and the polycrystalline elastic modules were estimated according to Voigt, Reuss and Hill’s approximations (VRH). The Young’s modulus Y, Poisson’s ratio ν and BH/GH are also predicted. Results conclude that the hexagonal phase Ti3AC2 (A=Al, Si, Sn) are mechanical stable and behaves in a brittle manner. Polycrystalline elastic anisotropy coefficients AB and AG are also derived from polycrystalline bulk modulus B and shear modulus G.

scholarly journals Stability of Ar(H2)2 to 358 GPa

2017 ◽  
Vol 114 (14) ◽  
pp. 3596-3600 ◽  
Author(s):  
Cheng Ji ◽  
Alexander F. Goncharov ◽  
Vivekanand Shukla ◽  
Naresh K. Jena ◽  
Dmitry Popov ◽  
...  
Keyword(s):  
Density Functional ◽  
Equations Of State ◽  
External Pressure ◽  
Ultrahigh Pressure ◽  
Optical Absorption Spectroscopy ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Impurity Atoms ◽  
The Density Functional Theory ◽  
Ordering Transition

“Chemical precompression” through introducing impurity atoms into hydrogen has been proposed as a method to facilitate metallization of hydrogen under external pressure. Here we selected Ar(H2)2, a hydrogen-rich compound with molecular hydrogen, to explore the effect of “doping” on the intermolecular interaction of H2 molecules and metallization at ultrahigh pressure. Ar(H2)2 was studied experimentally by synchrotron X-ray diffraction to 265 GPa, by Raman and optical absorption spectroscopy to 358 GPa, and theoretically using the density-functional theory. Our measurements of the optical bandgap and the vibron frequency show that Ar(H2)2 retains 2-eV bandgap and H2 molecular units up to 358 GPa. This is attributed to reduced intermolecular interactions between H2 molecules in Ar(H2)2 compared with that in solid H2. A splitting of the molecular vibron mode above 216 GPa suggests an orientational ordering transition, which is not accompanied by a change in lattice symmetry. The experimental and theoretical equations of state of Ar(H2)2 provide direct insight into the structure and bonding of this hydrogen-rich system, suggesting a negative chemical pressure on H2 molecules brought about by doping of Ar.

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