54 research outputs found
Dynamic of a non homogeneously coarse grained system
To study materials phenomena simultaneously at various length scales,
descriptions in which matter can be coarse grained to arbitrary levels, are
necessary. Attempts to do this in the static regime (i.e. zero temperature)
have already been developed. In this letter, we present an approach that leads
to a dynamics for such coarse-grained models. This allows us to obtain
temperature-dependent and transport properties. Renormalization group theory is
used to create new local potentials model between nodes, within the
approximation of local thermodynamical equilibrium. Assuming that these
potentials give an averaged description of node dynamics, we calculate thermal
and mechanical properties. If this method can be sufficiently generalized it
may form the basis of a Molecular Dynamics method with time and spatial
coarse-graining.Comment: 4 pages, 4 figure
Using bond-length dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
A model is tested to rapidly evaluate the vibrational properties of alloys
with site disorder. It is shown that length-dependent transferable force
constants exist, and can be used to accurately predict the vibrational entropy
of substitutionally ordered and disordered structures in Au-Cu, Au-Pd, and
Cu-Pd. For each relevant force constant, a length- dependent function is
determined and fitted to force constants obtained from first-principles
pseudopotential calculations. We show that these transferable force constants
can accurately predict vibrational entropies of L1-ordered and disordered
phases in CuAu, AuPd, PdAu, CuPd, and PdAu. In
addition, we calculate the vibrational entropy difference between
L1-ordered and disordered phases of AuCu and CuPt.Comment: 9 pages, 6 figures, 3 table
The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics
A longstanding limitation of first-principles calculations of substitutional
alloy phase diagrams is the difficulty to account for lattice vibrations. A
survey of the theoretical and experimental literature seeking to quantify the
impact of lattice vibrations on phase stability indicates that this effect can
be substantial. Typical vibrational entropy differences between phases are of
the order of 0.1 to 0.2 k_B/atom, which is comparable to the typical values of
configurational entropy differences in binary alloys (at most 0.693 k_B/atom).
This paper describes the basic formalism underlying ab initio phase diagram
calculations, along with the generalization required to account for lattice
vibrations. We overview the various techniques allowing the theoretical
calculation and the experimental determination of phonon dispersion curves and
related thermodynamic quantities, such as vibrational entropy or free energy. A
clear picture of the origin of vibrational entropy differences between phases
in an alloy system is presented that goes beyond the traditional bond counting
and volume change arguments. Vibrational entropy change can be attributed to
the changes in chemical bond stiffness associated with the changes in bond
length that take place during a phase transformation. This so-called ``bond
stiffness vs. bond length'' interpretation both summarizes the key phenomenon
driving vibrational entropy changes and provides a practical tool to model
them.Comment: Submitted to Reviews of Modern Physics 44 pages, 6 figure
Ab Initio Study of the Structural Phase Transition in Cubic Pb_3GeTe_4
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a
finite-temperature cubic-rhombohedral transition appears above a critical
concentration . As a first step towards a first-principles
investigation of this transition in the disordered system, a (hypothetical)
ordered cubic Pb_3GeTe_4 supercell is studied. First principles
density-functional calculations of total energies and linear response functions
are performed using the conjugate-gradients method with ab initio
pseudopotentials and a plane-wave basis set. Unstable modes in Pb_3GeTe_4 are
found, dominated by off-centering of the Ge ions coupled with displacements of
their neighboring Te ions. A model Hamiltonian for this system is constructed
using the lattice Wannier function formalism. The parameters for this
Hamiltonian are determined from first principles. The equilibrium
thermodynamics of the model system is studied via Metropolis Monte Carlo
simulations. The calculated transition temperature, T_c, is approximately 620K
for the cubic Pb_3GeTe_4 model, compared to the experimental value of T_c
\approx 350K for disordered Pb_{0.75}Ge_{0.25}Te. Generalization of this
analysis to the disordered Pb_{1-x}Ge_xTe system is discussed.Comment: 38 pages, LaTeX, 11 PostScript figure
Temporal trends in the enhanced vegetation index and spring weather predict seed production in Mediterranean oaks
Magnitude and Origin of the Difference in Vibrational Entropy between Ordered and Disordered Fe
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