152 research outputs found
Towards a first principles description of phonons in NiPt disordered alloys: the role of relaxation
Using a combination of density-functional perturbation theory and the
itinerant coherent potential approximation, we study the effects of atomic
relaxation on the inelastic incoherent neutron scattering cross sections of
disordered NiPt alloys. We build on previous work, where
empirical force constants were adjusted {\it ad hoc} to agree with experiment.
After first relaxing all structural parameters within the local-density
approximation for ordered NiPt compounds, density-functional perturbation
theory is then used to compute phonon spectra, densities of states, and the
force constants. The resulting nearest-neighbor force constants are first
compared to those of other ordered structures of different stoichiometry, and
then used to generate the inelastic scattering cross sections within the
itinerant coherent potential approximation. We find that structural relaxation
substantially affects the computed force constants and resulting inelastic
cross sections, and that the effect is much more pronounced in random alloys
than in ordered alloys.Comment: 8 pages, 3 eps figures, uses revtex
Phonon densities of states and vibrational entropies of ordered and disordered Ni3Al
We performed inelastic neutron-scattering measurements on powdered Ni3Al. The alloy was prepared in two states of chemical order: (1) with equilibrium L12 order, and (2) with disorder (the material was a fcc solid solution prepared by high-energy ball milling). Procedures to convert the energy loss spectra into approximate phonon density of states (DOS) curves for Ni3Al in the two states of chemical order were guided by Born–von Kármán analyses with force constants obtained from previous single-crystal experiments on L12-ordered Ni3Al and fcc Ni metal. The main difference in the phonon DOS of the ordered and disordered alloys occurs near 39 meV, the energy of a peak arising from optical modes in the ordered alloy. These high-frequency optical modes involve primarily the vibrations of the aluminum-rich sublattice. The disordered alloy, which does not have such a sublattice, shows much less intensity at this energy. This difference in the phonon DOS around 39 meV is the main contributor to the difference in vibrational entropy of disordered and ordered Ni3Al, which we estimate to be Svibdis-Svibord=(+0.2±0.1)kB/atom at high temperatures
H2 in the interstitial channels of nanotube bundles
The equation of state of H2 adsorbed in the interstitial channels of a carbon
nanotube bundle has been calculated using the diffusion Monte Carlo method. The
possibility of a lattice dilation, induced by H2 adsorption, has been analyzed
by modeling the cohesion energy of the bundle. The influence of factors like
the interatomic potentials, the nanotube radius and the geometry of the channel
on the bundle swelling is systematically analyzed. The most critical input is
proved to be the C-H2 potential. Using the same model than in planar graphite,
which is expected to be also accurate in nanotubes, the dilation is observed to
be smaller than in previous estimations or even inexistent. H2 is highly
unidimensional near the equilibrium density, the radial degree of freedom
appearing progressively at higher densities.Comment: Accepted for publication in PR
Structure and Vibrations of the Vicinal Copper (211) Surface
We report a first principles theoretical study of the surface relaxation and
lattice dynamics of the Cu(211) surface using the plane wave pseudopotential
method. We find large atomic relaxations for the first several atomic layers
near the step edges on this surface, and a substantial step-induced
renormalization of the surface harmonic force constants. We use the results to
study the harmonic fluctuations around the equilibrium structure and find three
new step-derived features in the zone center vibrational spectrum. Comparison
of these results with previous theoretical work and weith experimental studies
using inelastic He scattering are reported.Comment: 6 Pages RevTex, 7 Figures in Postscrip
Coil Formation in Multishell Carbon Nanotubes: Competition between Curvature Elasticity and Interlayer Adhesion
To study the shape formation process of carbon nanotubes, a string equation
describing the possible existing shapes of the axis-curve of multishell carbon
tubes (MCTs) is obtained in the continuum limit by minimizing the shape energy,
that is the difference between the MCT energy and the energy of the
carbonaceous mesophase (CM). It is shown that there exists a threshold relation
of the outmost and inmost radii, that gives a parameter regime in which a
straight MCT will be bent or twisted. Among the deformed shapes, the regular
coiled MCTs are shown being one of the solutions of the string equation. In
particular,the optimal ratio of pitch and radius for such a coil is
found to be equal to , which is in good agreement with recent
observation of coil formation in MCTs by Zhang et al.Comment: RevTeX, no figure, 12 pages, to appear in Phys. Rev. Let
Determination of the Bending Rigidity of Graphene via Electrostatic Actuation of Buckled Membranes
The small mass and atomic-scale thickness of graphene membranes make them
highly suitable for nanoelectromechanical devices such as e.g. mass sensors,
high frequency resonators or memory elements. Although only atomically thick,
many of the mechanical properties of graphene membranes can be described by
classical continuum mechanics. An important parameter for predicting the
performance and linearity of graphene nanoelectromechanical devices as well as
for describing ripple formation and other properties such as electron
scattering mechanisms, is the bending rigidity, {\kappa}. In spite of the
importance of this parameter it has so far only been estimated indirectly for
monolayer graphene from the phonon spectrum of graphite, estimated from AFM
measurements or predicted from ab initio calculations or bond-order potential
models. Here, we employ a new approach to the experimental determination of
{\kappa} by exploiting the snap-through instability in pre-buckled graphene
membranes. We demonstrate the reproducible fabrication of convex buckled
graphene membranes by controlling the thermal stress during the fabrication
procedure and show the abrupt switching from convex to concave geometry that
occurs when electrostatic pressure is applied via an underlying gate electrode.
The bending rigidity of bilayer graphene membranes under ambient conditions was
determined to be eV. Monolayers have significantly lower
{\kappa} than bilayers
Vibrations of a chain of Xe atoms in a groove of carbon nanotube bundle
We present a lattice dynamics study of the vibrations of a linear chain of Xe
adsorbates in groove positions of a bundle of carbon nanotubes. The
characteristic phonon frequencies are calculated and the adsorbate polarization
vectors discussed. Comparison of the present results with the ones previously
published shows that the adsorbate vibrations cannot be treated as completely
decoupled from the vibrations of carbon nanotubes and that a significant
hybridization between the adsorbate and the tube modes occurs for phonons of
large wavelengths.Comment: 3 PS figure
The strain energy and Young's Moduli of single-wall Carbon nanotubules calculated from the electronic energy-band theory
The strain energies in straight and bent single-walled carbon nanotubes
(SWNTs) are calculated by taking account of the total energy of all the
occupied band electrons. The obtained results are in good agreement with
previous theoretical studies and experimental observations. The Young's modulus
and the effective wall thickness of SWNT are obtained from the bending strain
energies of SWNTs with various cross-sectional radii. The repulsion potential
between ions contributes the main part of the Young's modulus of SWNT.
The wall thickness of SWNT comes completely from the overlap of electronic
orbits, and is approximately of the extension of
orbit of carbon atom. Both the Young's modulus and the wall thickness
are independent of the radius and the helicity of SWNT, and insensitive to the
fitting parameters.
The results show that continuum elasticity theory can serve well to describe
the mechanical properties of SWNTs.Comment: 12 pages, 2 figure
Single- and multi-walled carbon nanotubes viewed as elastic tubes with Young's moduli dependent on layer number
The complete energy expression of a deformed single-walled carbon nanotube
(SWNT) is derived in the continuum limit from the local density approximation
model proposed by Lenosky {\it et al.} \lbrack Nature (London) {\bf 355}, 333
(1992)\rbrack and shows to be content with the classic shell theory by which
the Young's modulus, the Poisson ratio and the effective wall thickness of
SWNTs are obtained as TPa, , , respectively.
The elasticity of a multi-walled carbon nanotube (MWNT) is investigated as the
combination of the above SWNTs of layer distance and the
Young's modulus of the MWNT is found to be an apparent function of the number
of layers, , varying from 4.70TPa to 1.04TPa for N=1 to .Comment: 4 pages, 1 figur
Phonon modes and vibrational entropy of mixing in Fe-Cr
Results from neutron inelastic-scattering experiments on Fe, Cr, and three bcc Fe-Cr alloys were analyzed with a Born–von Kármán model to obtain phonon density-of-states (DOS) curves. We compared the phonon DOS of the bcc Fe-Cr alloys to the composite phonon DOS from appropriate fractions of the phonon DOS of the pure metals Fe and Cr. In the high-temperature limit, we obtained the vibrational entropy of mixing of Fe and Cr to be 0.141, 0.201, and 0.214 kB/atom for alloys of Fe70Cr30,Fe53Cr47, and Fe30Cr70, respectively, with the disordered solid solution having the larger vibrational entropy. Some expected effects of vibrational entropy on the chemical unmixing transformation in Fe-Cr are discussed
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