1,692 research outputs found
Pressure dependence of diffusion in simple glasses and supercooled liquids
Using molecular dynamics simulation, we have calculated the pressure
dependence of the diffusion constant in a binary Lennard-Jones Glass. We
observe four temperature regimes. The apparent activation volume drops from
high values in the hot liquid to a plateau value. Near the critical temperature
of the mode coupling theory it rises steeply, but in the glassy state we find
again small values, similar to the ones in the liquid. The peak of the
activation volume at the critical temperature is in agreement with the
prediction of mode coupling theory
Truncated unity functional renormalization group for multiband systems with spin-orbit coupling
Although the functional renormalization group (fRG) is by now a
well-established method for investigating correlated electron systems, it is
still undergoing significant technical and conceptual improvements. In
particular, the motivation to optimally exploit the parallelism of modern
computing platforms has recently led to the development of the
"truncated-unity" functional renormalization group (TU-fRG). Here, we review
this fRG variant, and we provide its extension to multiband systems with
spin-orbit coupling. Furthermore, we discuss some aspects of the implementation
and outline opportunities and challenges ahead for predicting the ground-state
ordering and emergent energy scales for a wide class of quantum materials.Comment: consistent with published version in Frontiers in Physics (2018
Vibrational States of Glassy and Crystalline Orthotherphenyl
Low-frequency vibrations of glassy and crystalline orthoterphenyl are studied
by means of neutron scattering. Phonon dispersions are measured along the main
axes of a single crystal, and the corresponding longitudinal and transversal
sound velocities are obtained. For glassy and polycrystalline samples, a
density of vibrational states is determined and cross-checked against other
dynamic observables. In the crystal, low-lying zone-boundary modes lead to an
excess over the Debye density of states. In the glass, the boson peak is
located at even lower frequencies. With increasing temperature, both glass and
crystal show anharmonicity.Comment: 7 pages of LaTeX (svjour), 2 tables, 10 figures accepted in Eur.
Phys. J.
Diffusion and jump-length distribution in liquid and amorphous CuZr
Using molecular dynamics simulation, we calculate the distribution of atomic
jum ps in CuZr in the liquid and glassy states. In both states
the distribution of jump lengths can be described by a temperature independent
exponential of the length and an effective activation energy plus a
contribution of elastic displacements at short distances. Upon cooling the
contribution of shorter jumps dominates. No indication of an enhanced
probability to jump over a nearest neighbor distance was found. We find a
smooth transition from flow in the liquid to jumps in the g lass. The
correlation factor of the diffusion constant decreases with decreasing
temperature, causing a drop of diffusion below the Arrhenius value, despite an
apparent Arrhenius law for the jump probability
Low frequency excitations of C60 chains inserted inside single-walled carbon nanotubes
The low frequency excitations of C60 chains inserted inside single-walled
carbon nanotubes (SWNTs) have been studied by inelastic neutron scattering
(INS) on a high quality sample of peapods. The comparison of the
neutron-derived generalized phonon density of states (GDOS) of the peapods
sample with that of a raw SWNTs allows the vibrational properties of the C60
chains encapsulated in the hollow core of the SWNTs to be probed. Lattice
dynamical models are used to calculate the GDOS of chains of monomers, dimers
and polymers inserted into SWNTs, which are compared to the experimental data.
The presence of strong interactions between C60 cages inside the nanotube is
clearly demonstrated by an excess of mode density in the frequency range around
10 meV. However, the presence of a quasi-elastic signal indicates that some of
the C60\'s undergo rotational motion. This suggests that peapods are made from
a mixture of C60 monomers and C60 n-mer (dimer, trimer ... polymer) structures
Harmonic behavior of metallic glasses up to the metastable melt
In two amorphous alloys ZrTiCuNiBe and ZrAlNiCu coherent neutron scattering has been measured over five decades in energy, including measurements in the metastable melt of a metallic alloy more than 80 K above Tg. In the vibrational spectra a pronounced "boson" peak is found: Even in crystallized samples the density of states exceeds the Debye ω2 model, and in the amorphous state low-frequency vibrations are further enhanced. The peak position shows no dispersion in q, while intensities are strongly correlated with the static structure factor. Over the full energy range the temperature dependence is strictly harmonic. From high-energy resolution measurements we establish lower bounds for the temperatures at which structural α and fast β relaxation become observable
Truncated-Unity Parquet Equations: Application to the Repulsive Hubbard Model
The parquet equations are a self-consistent set of equations for the
effective two-particle vertex of an interacting many-fermion system. The
application of these equations to bulk models is, however, demanding due to the
complex emergent momentum and frequency structure of the vertex. Here, we show
how a channel-decomposition by means of truncated unities, which was developed
in the context of the functional renormalization group to efficiently treat the
momentum dependence, can be transferred to the parquet equations. This leads to
a significantly reduced numerical effort scaling only linearly with the number
of discrete momenta. We apply this technique to the half-filled repulsive
Hubbard model on the square lattice and present approximate solutions for the
channel-projected vertices and the full reducible vertex.Comment: Consistent with published version in Phys. Rev.
Local Properties of the Potential Energy Landscape of a Model Glass: Understanding the Low Temperature Anomalies
Though the existence of two-level systems (TLS) is widely accepted to explain
low temperature anomalies in the sound absorption, heat capacity, thermal
conductivity and other quantities, an exact description of their microscopic
nature is still lacking. We performed computer simulations for a binary
Lennard-Jones system, using a newly developed algorithm to locate double-well
potentials (DWP) and thus two-level systems on a systematic basis. We show that
the intrinsic limitations of computer simulations like finite time and finite
size problems do not hamper this analysis. We discuss how the DWP are embedded
in the total potential energy landscape. It turns out that most DWP are
connected to the dynamics of the smaller particles and that these DWP are
rather localized. However, DWP related to the larger particles are more
collective
Wavenumber dependence of structural alpha relaxation in a molecular liquid
Structural alpha relaxation in liquid orthoterphenyl is studied by means of
coherent neutron time-of-flight and backscattering spectroscopy over a large
temperature range. Not only amplitude and relaxation time but also the spectral
line shape show a significant variation with wavenumber. As expected from mode
coupling theory, these variations are correlated with the static structure
factor. Even far above the melting point, alpha relaxation remains
non-exponential.Comment: 6 pages of LaTeX, 4 figure
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