10,853 research outputs found
Thermodynamic evidence for valley-dependent density of states in bulk bismuth
Electron-like carriers in bismuth are described by the Dirac Hamiltonian,
with a band mass becoming a thousandth of the bare electron mass along one
crystalline axis. The existence of three anisotropic valleys offers electrons
an additional degree of freedom, a subject of recent attention. Here, we map
the Landau spectrum by angle-resolved magnetostriction, and quantify the
carrier number in each valley: while the electron valleys keep identical
spectra, they substantially differ in their density of states at the Fermi
level. Thus, the electron fluid does not keep the rotational symmetry of the
lattice at low temperature and high magnetic field, even in the absence of
internal strain. This effect, reminiscent of the Coulomb pseudo-gap in
localized electronic states, affects only electrons in the immediate vicinity
of the Fermi level. It presents the most striking departure from the
non-interacting picture of electrons in bulk bismuth.Comment: 6 pages, 3 Figure
Mesoscopic Noise Theory: Microscopics, or Phenomenology?
We argue, physically and formally, that existing diffusive models of noise
yield inaccurate microscopic descriptions of nonequilibrium current
fluctuations. The theoretical shortfall becomes pronounced in quantum-confined
metallic systems, such as the two-dimensional electron gas. In such systems we
propose a simple experimental test of mesoscopic validity for diffusive
theory's central claim: the smooth crossover between Johnson-Nyquist and shot
noise.Comment: Invited paper, UPoN'99 Conference, Adelaide. 13 pp, no figs. Minor
revisions to text and reference
Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions
Previous and present "academic" research aiming at atomic scale understanding
is mainly concerned with the study of individual molecular processes possibly
underlying materials science applications. Appealing properties of an
individual process are then frequently discussed in terms of their direct
importance for the envisioned material function, or reciprocally, the function
of materials is somehow believed to be understandable by essentially one
prominent elementary process only. What is often overlooked in this approach is
that in macroscopic systems of technological relevance typically a large number
of distinct atomic scale processes take place. Which of them are decisive for
observable system properties and functions is then not only determined by the
detailed individual properties of each process alone, but in many, if not most
cases also the interplay of all processes, i.e. how they act together, plays a
crucial role. For a "predictive materials science modeling with microscopic
understanding", a description that treats the statistical interplay of a large
number of microscopically well-described elementary processes must therefore be
applied. Modern electronic structure theory methods such as DFT have become a
standard tool for the accurate description of individual molecular processes.
Here, we discuss the present status of emerging methodologies which attempt to
achieve a (hopefully seamless) match of DFT with concepts from statistical
mechanics or thermodynamics, in order to also address the interplay of the
various molecular processes. The new quality of, and the novel insights that
can be gained by, such techniques is illustrated by how they allow the
description of crystal surfaces in contact with realistic gas-phase
environments.Comment: 24 pages including 17 figures, related publications can be found at
http://www.fhi-berlin.mpg.de/th/paper.htm
Recommended from our members
Structural coupling and magnetic tuning in Mn2–x CoxP magnetocalorics for thermomagnetic power generation
Nucleation of Al3Zr and Al3Sc in aluminum alloys: from kinetic Monte Carlo simulations to classical theory
Zr and Sc precipitate in aluminum alloys to form the compounds Al3Zr and
Al3Sc which for low supersaturations of the solid solution have the L12
structure. The aim of the present study is to model at an atomic scale this
kinetics of precipitation and to build a mesoscopic model based on classical
nucleation theory so as to extend the field of supersaturations and annealing
times that can be simulated. We use some ab-initio calculations and
experimental data to fit an Ising model describing thermodynamics of the Al-Zr
and Al-Sc systems. Kinetic behavior is described by means of an atom-vacancy
exchange mechanism. This allows us to simulate with a kinetic Monte Carlo
algorithm kinetics of precipitation of Al3Zr and Al3Sc. These kinetics are then
used to test the classical nucleation theory. In this purpose, we deduce from
our atomic model an isotropic interface free energy which is consistent with
the one deduced from experimental kinetics and a nucleation free energy. We
test di erent mean-field approximations (Bragg-Williams approximation as well
as Cluster Variation Method) for these parameters. The classical nucleation
theory is coherent with the kinetic Monte Carlo simulations only when CVM is
used: it manages to reproduce the cluster size distribution in the metastable
solid solution and its evolution as well as the steady-state nucleation rate.
We also find that the capillary approximation used in the classical nucleation
theory works surprisingly well when compared to a direct calculation of the
free energy of formation for small L12 clusters.Comment: submitted to Physical Review B (2004
Nonequilibrium mesoscopic transport: a genealogy
Models of nonequilibrium quantum transport underpin all modern electronic
devices, from the largest scales to the smallest. Past simplifications such as
coarse graining and bulk self-averaging served well to understand electronic
materials. Such particular notions become inapplicable at mesoscopic
dimensions, edging towards the truly quantum regime. Nevertheless a unifying
thread continues to run through transport physics, animating the design of
small-scale electronic technology: microscopic conservation and nonequilibrium
dissipation. These fundamentals are inherent in quantum transport and gain even
greater and more explicit experimental meaning in the passage to atomic-sized
devices. We review their genesis, their theoretical context, and their
governing role in the electronic response of meso- and nanoscopic systems.Comment: 21p
Inquiries into the Nature of Free Energy and Entropy in Respect to Biochemical Thermodynamics
Free energy and entropy are examined in detail from the standpoint of
classical thermodynamics. The approach is logically based on the fact that
thermodynamic work is mediated by thermal energy through the tendency for
nonthermal energy to convert spontaneously into thermal energy and for thermal
energy to distribute spontaneously and uniformly within the accessible space.
The fact that free energy is a Second-Law, expendable energy that makes it
possible for thermodynamic work to be done at finite rates is emphasized.
Entropy, as originally defined, is pointed out to be the capacity factor for
thermal energy that is hidden with respect to temperature; it serves to
evaluate the practical quality of thermal energy and to account for changes in
the amounts of latent thermal energies in systems maintained at constant
temperature. A major objective was to clarify the means by which free energy is
transferred and conserved in sequences of biological reactions coupled by
freely diffusible intermediates. In achieving this objective it was found
necessary to distinguish between a 'characteristic free energy' possessed by
all First-Law energies in amounts equivalent to the amounts of the energies
themselves and a 'free energy of concentration' that is intrinsically
mechanical and relatively elusive in that it can appear to be free of First-Law
energy. The findings in this regard serve to clarify the fact that the transfer
of chemical potential energy from one repository to another along sequences of
biological reactions of the above sort occurs through transfer of the First-Law
energy as thermal energy and transfer of the Second-Law energy as free energy
of concentration.Comment: 18-page PDF; major correction in APPENDIX; minor corrections
elsewher
- …