263 research outputs found
Compressibility and structural stability of ultra-incompressible bimetallic interstitial carbides and nitrides
We have investigated by means of high-pressure x-ray diffraction the
structural stability of Pd2Mo3N, Ni2Mo3C0.52N0.48, Co3Mo3C0.62N0.38, and
Fe3Mo3C. We have found that they remain stable in their ambient-pressure cubic
phase at least up to 48 GPa. All of them have a bulk modulus larger than 330
GPa, being the least compressible material Fe3Mo3C, B0 = 374(3) GPa. In
addition, apparently a reduction of compressibility is detected as the carbon
content increased. The equation of state for each material is determined. A
comparison with other refractory materials indicates that interstitial nitrides
and carbides behave as ultra-incompressible materials.Comment: 14 pages, 3 figures, 1 tabl
A hard metallic material: Osmium Diboride
We calculate the structural and electronic properties of OsB2 using density
functional theory with or without taking into account spin-orbit (SO)
interaction. Our results show that the bulk modulus with and without SO
interaction are 364 and 365 Gpa respectively, both are in good agreement with
experiment (365-395 Gpa). The evidence of covalent bonding of Os-B, which plays
an important role to form a hard material, is indicated both in charge density,
atoms in molecules analysis, and density of states analysis. The good
metallicity and hardness of OsB2 might suggest its potential application as
hard conductors.Comment: Figures improve
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Method for the prediction of the hydriding thermodynamics of ternary PD-based alloys.
A method has been developed to calculate the hydriding thermodynamics of ternary Pd-X-Y systems, where X and Y are substitutional alloying elements, by using the properties of the binary Pd-X and Pd-Y systems. Experimental data was collected on the Pd-Rh-Co system to test the validity of this method. Hydrogen pressure-composition isotherms of several binary Pd-Rh and Pd-Co alloys and Pd-Rh-Co ternary alloys were measured to determine the thermodynamics of hydrogen absorption, hydride formation and decomposition, and hydrogen capacity. Good agreement between the calculated and measured values for the ternary Pd-Rh-Co system, in the dilute alloying regime (< 10 at.% total alloying additions), was obtained using our method. Examining literature results on other ternary Pd-X-Y systems checked the universality of this method. Again, the method succeeds in predicting the hydriding thermodynamics for both lattice contracted and lattice expanded alloy systems, Pd-Ni-Rh and Pd-Ag-Y respectively
Singular Structure and Enhanced Friedel Oscillations in the Two-Dimensional Electron Gas
We calculate the leading order corrections (in ) to the static
polarization , with dynamically screened interactions, for the
two-dimensional electron gas. The corresponding diagrams all exhibit singular
logarithmic behavior in their derivatives at and provide significant
enhancement to the proper polarization particularly at low densities. At a
density of , the contribution from the leading order {\em fluctuational}
diagrams exceeds both the zeroth order (Lindhard) response and the self-energy
and exchange contributions. We comment on the importance of these diagrams in
two-dimensions and make comparisons to an equivalent three-dimensional electron
gas; we also consider the impact these finding have on computed
to all orders in perturbation theory
Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations
We have performed systematic first-principles calculations on di-carbide,
-nitride, -oxide and -boride of platinum and osmium with the fluorite
structure. It is found that only PtN, OsN and OsO are
mechanically stable. In particular OsN has the highest bulk modulus of
360.7 GPa. Both the band structure and density of states show that the new
phase of OsN is metallic. The high bulk modulus is owing to the strong
covalent bonding between Os 5\textit{d} and N 2\textit{p} states and the dense
packed fluorite structure.Comment: Phys. Rev. B 74,125118 (2006
High-pressure x-ray diffraction and ab initio study of Ni2Mo3N, Pd2Mo3N, Pt2Mo3N, Co3Mo3N, and Fe3Mo3N: Two families of ultra-incompressible bimetallic interstitial nitrides
We have studied by means of high-pressure x-ray diffraction the structural
stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing
modeling of the high-pressure properties of these compounds, Pd2Mo3N, and
Pt2Mo3N. 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
investigated nitrides. We found that they should have a Vickers hardness
similar to that of cubic spinel nitrides like gamma-Si3N4Comment: 25 pages, 6 figures, 3 table
Theory of structural response to macroscopic electric fields in ferroelectric systems
We have developed and implemented a formalism for computing the structural
response of a periodic insulating system to a homogeneous static electric field
within density-functional perturbation theory (DFPT). We consider the
thermodynamic potentials E(R,eta,e) and F(R,eta,e) whose minimization with
respect to the internal structural parameters R and unit cell strain eta yields
the equilibrium structure at fixed electric field e and polarization P,
respectively. First-order expansion of E(R,eta,e) in e leads to a useful
approximation in which R(P) and eta(P) can be obtained by simply minimizing the
zero-field internal energy with respect to structural coordinates subject to
the constraint of a fixed spontaneous polarization P. To facilitate this
minimization, we formulate a modified DFPT scheme such that the computed
derivatives of the polarization are consistent with the discretized form of the
Berry-phase expression. We then describe the application of this approach to
several problems associated with bulk and short-period superlattice structures
of ferroelectric materials such as BaTiO3 and PbTiO3. These include the effects
of compositionally broken inversion symmetry, the equilibrium structure for
high values of polarization, field-induced structural phase transitions, and
the lattice contributions to the linear and the non-linear dielectric
constants.Comment: 19 pages, with 15 postscript figures embedded. Uses REVTEX4 and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/sai_pol/index.htm
Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure
Using a first-principles approach based on density-functional theory, we find
that a large tetragonal strain can be induced in PbTiO3 by application of a
negative hydrostatic pressure. The structural parameters and the dielectric and
dynamical properties are found to change abruptly near a crossover pressure,
displaying a ``kinky'' behavior suggestive of proximity to a phase transition.
Analogous calculations for BaTiO3 show that the same effect is also present
there, but at much higher negative pressure. We investigate this unexpected
behavior of PbTiO3 and discuss an interpretation involving a phenomenological
description in terms of a reduced set of relevant degrees of freedom.Comment: 9 pages, with 9 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/st_pbti/index.htm
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
Motivated by the negative thermal expansion observed for silicon between 20 K
and 120 K, we present first an ab initio study of the volume dependence of
interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and
of the associated mode Gruneisen parameters. The influence of successive
nearest neighbors shells is analysed. Analytical formulas, taking into account
interactions up to second nearest neighbors, are developped for phonon
frequencies of TA(X) and TA(L) modes and the corresponding mode Gruneisen
parameters. We also analyze the volume and pressure dependence of various
thermodynamic properties (specific heat, bulk modulus, thermal expansion), and
point out the effect of the negative mode Gruneisen parameters of the acoustic
branches on these properties. Finally, we present the evolution of the mean
square atomic displacement and of the atomic temperature factor with the
temperature for different volumes, for which the anomalous effects are even
greater.Comment: 24 pages, Revtex 3.0, 11 figures, accepted for publication in Phys.
Rev.
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