Search results for "bulk"
showing 10 items of 286 documents
A first-principles DFT study of UN bulk and (001) surface: comparative LCAO and PW calculations.
2008
LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribu- tion, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low tem- peratures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and elec- tronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approach…
Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties
2004
In this paper we report a theoretical study of the structural, elastic, electronic and piezoelectric properties of zinc-blende AlN and GaN under the pressure effect. The study is focused on the first-principles all electron full-potential augmented plane wave plus local orbitals calculations within the density-functional theory. The results of bulk properties, including lattice constants, bulk modulus and derivatives and band structures are obtained and compared using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation functional. We find that the GGA does not give a significant improvement over LDA. We also report calcula…
High-pressure structural study of the scheelite tungstatesCaWO4andSrWO4
2005
Angle-dispersive x-ray-diffraction and x-ray-absorption near-edge structure measurements have been performed on ${\mathrm{CaWO}}_{4}$ and ${\mathrm{SrWO}}_{4}$ up to pressures of approximately 20 GPa. Both materials display similar behavior in the range of pressures investigated in our experiments. As in the previously reported case of ${\mathrm{CaWO}}_{4}$, under hydrostatic conditions ${\mathrm{SrWO}}_{4}$ undergoes a pressure-induced scheelite-to-fergusonite transition around 10 GPa. Our experimental results are compared to those found in the literature and are further supported by ab initio total-energy calculations, from which we also predict the instability at larger pressures of the …
Gold(i) sulfide: Unusual bonding and an unexpected computational challenge in a simple solid
2019
We report the experimental high-pressure crystal structure and equation of state of gold(I) sulfide (Au2S) determined using diamond-anvil cell synchrotron X-ray diffraction. Our data shows that Au2S has a simple cubic structure with six atoms in the unit cell (four Au in linear, and two S in tetrahedral, coordination), no internal degrees of freedom, and relatively low bulk modulus. Despite its structural simplicity, Au2S displays very unusual chemical bonding. The very similar and relatively high electronegativities of Au and S rule out any significant metallic or ionic character. Using a simple valence bond (Lewis) model, we argue that the Au2S crystal possesses two different types of cov…
On the hyperporous non-linear elasticity model for fusion-relevant pebble beds
2010
Abstract Packed pebble beds are particular granular systems composed of a large amount of small particles, arranged in irregular lattices and surrounded by a gas filling interstitial spaces. Due to their heterogeneous structure, pebble beds have non-linear and strongly coupled thermal and mechanical behaviours whose constitutive models seem limited, being not suitable for fusion-relevant design-oriented applications. Within the framework of the modelling activities promoted for the lithiated ceramics and beryllium pebble beds foreseen in the Helium-Cooled Pebble Bed breeding blanket concept of DEMO, at the Department of Nuclear Engineering of the University of Palermo (DIN) a thermo-mechani…
Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8)
2021
The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory are in close agreement. The main result of this work is that α-Cu3V2O8 undergoes a pressure-induced chemical decomposition into CuO and V2O5 at a modest pressure of ∼1.35 GPa according to the experimental observations, and at ∼2.45 GPa according to the calculations. The decomposition is investigated with enthalpy calculations and one of the main driving factors is the stability of the octhedral oxygen-coordination of the metal atoms in the decompositon product…
Characterization of theTiSiO4structure and its pressure-induced phase transformations: Density functional theory study
2009
Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been carried out for all phases involved. The following sequence of pressure-driven structural transitions has been found: ${\text{CrVO}}_{4}$-type, $Cmcm$ (in parenthesis the transition pressure), $\ensuremath{\rightarrow}$ zircon-type, $I{4}_{1}/amd$ (0.8 GPa), $\ensuremath{\rightarrow}$ scheelite-type, $I{4}_{1}/a$ (3.8 GPa). At higher pressure the last phase is found to be stable at least up to 25 GPa. The equation of state of the different polymorphs is also reported. We found that t…
High-pressure x-ray diffraction andab initiostudy ofNi2Mo3N,Pd2Mo3N,Pt2Mo3N,Co3Mo3N, andFe3Mo3N: Two families of ultra-incompressible bimetallic inte…
2010
We have studied by means of high-pressure x-ray diffraction the structural stability of ${\text{Ni}}_{2}{\text{Mo}}_{3}\text{N}$, ${\text{Co}}_{3}{\text{Mo}}_{3}\text{N}$, and ${\text{Fe}}_{3}{\text{Mo}}_{3}\text{N}$. We also report ab initio computing modeling of the high-pressure properties of these compounds, ${\text{Pd}}_{2}{\text{Mo}}_{3}\text{N}$ and ${\text{Pt}}_{2}{\text{Mo}}_{3}\text{N}$. We have found that the nitrides remain stable in the ambient-pressure cubic structure at least up to 50 GPa and determined their equation of state. All of them have a bulk modulus larger than 300 GPa. Single-crystal elastic constants have been calculated in order to quantify the stiffness of the i…
Ultrasonication as a Method of Investigation of the Mechanical Properties of Doped Hafnium Barium Titanate
2012
The purpose of this study was to fabricate dense ceramic specimens from the system of BaTiO3-BaHfO3 and then to perform mechanical tests. The effect of Hf content on a microstructure and mechanical properties of the BaTiO3-BaHfO3 solid solution was investigated at room temperature. To determine the elastic constants (the Young′s modulus E, the shear modulus G, bulk modulus K and the Poisson′s ratio v) of BaHfxTi1-xO3 a method of measurement of the longitudinal (VL ) and transverse (VT ) ultrasonic wave velocities for this type of material was developed.
Empirical molecular dynamics study of structural, elastic and thermodynamic properties of zinc-blende-like SiGe compound
2004
Abstract A three-body potential coupled with a molecular-dynamics method is used to calculate structural and thermodynamic properties of the hypothetical IV–IV compound SiGe in zinc-blende phase. A good agreement between the calculated and theoretical values of the lattice constant, the bulk modulus and its derivative, and the cohesive energy is obtained. We also compute the elastic constants, Debye temperature, lattice thermal expansion, and the specific heat. We investigate also, the structural properties of SiGe when rock-salt phase appears.