5,781 research outputs found
Gibbs free energy difference between the undercooled liquid and the beta-phase of a Ti-Cr alloy
The heat of fusion and the specific heats of the solid and liquid have been experimentally determined for a Ti60Cr40 alloy. The data are used to evaluate the Gibbs free energy difference, DELTA-G, between the liquid and the beta-phase as a function of temperature to verify a reported spontaneous vitrification (SV) of the beta-phase in Ti-Cr alloys. The results show that SV of an undistorted beta-phase in the Ti60Cr40 alloy at 873 K is not feasible because DELTA-G is positive at the temperature. However, DELTA-G may become negative with additional excess free energy to the beta-phase in the form of defects
Structure, Photophysics and the Order-Disorder Transition to the Beta Phase in Poly(9,9-(di -n,n-octyl)fluorene)
X-ray diffraction, UV-vis absorption and photoluminescence (PL) spectroscopy
have been used to study the well-known order-disorder transition (ODT) to the
beta phase in poly(9,9-(di n,n-octyl)fluorene)) (PF8) thin film samples through
combination of time-dependent and temperature-dependent measurements. The ODT
is well described by a simple Avrami picture of one-dimensional nucleation and
growth but crystallization, on cooling, proceeds only after molecular-level
conformational relaxation to the so called beta phase. Rapid thermal quenching
is employed for PF8 studies of pure alpha phase samples while extended
low-temperature annealing is used for improved beta phase formation. Low
temperature PL studies reveal sharp Franck-Condon type emission bands and, in
the beta phase, two distinguishable vibronic sub-bands with energies of
approximately 199 and 158 meV at 25 K. This improved molecular level structural
order leads to a more complete analysis of the higher-order vibronic bands. A
net Huang-Rhys coupling parameter of just under 0.7 is typically observed but
the relative contributions by the two distinguishable vibronic sub-bands
exhibit an anomalous temperature dependence. The PL studies also identify
strongly correlated behavior between the relative beta phase 0-0 PL peak
position and peak width. This relationship is modeled under the assumption that
emission represents excitons in thermodynamic equilibrium from states at the
bottom of a quasi-one-dimensional exciton band. The crystalline phase, as
observed in annealed thin-film samples, has scattering peaks which are
incompatible with a simple hexagonal packing of the PF8 chains.Comment: Submitted to PRB, 12 files; 1 tex, 1 bbl, 10 eps figure
Effect of disorder on the thermal transport and elastic properties in thermoelectric Zn4Sb3
Zn4Sb3 undergoes a phase transition from alpha to beta phase at T1[approximate]250 K. The high temperature beta-Zn4Sb3 phase has been widely investigated as a potential state-of-the-art thermoelectric (TE) material, due to its remarkably low thermal conductivity. We have performed electronic and thermal transport measurements exploring the structural phase transition at 250 K. The alpha to beta phase transition manifests itself by anomalies in the resistivity, thermopower, and specific heat at 250 K as well as by a reduction in the thermal conductivity as Zn4Sb3 changes phase from the ordered alpha to the disordered beta-phase. Moreover, measurements of the elastic constants using resonant ultrasound spectroscopy (RUS) reveal a dramatic softening at the order-disorder transition upon warming. These measurements provide further evidence that the remarkable thermoelectric properties of beta-Zn4Sb3 are tied to the disorder in the crystal structure
First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy
tructural transformation, pressure dependent elasticity behaviors, phonon,
and thermodynamic properties of the equiatomic TiZr alloy are investigated by
using first-principles density-functional theory. Our calculated lattice
parameters and equation of state for and phases as well as
the phase transition sequence of
are
consistent well with experiments. Elastic constants of and
phases indicate that they are mechanically stable. For cubic phase,
however, it is mechanically unstable at zero pressure and the critical pressure
for its mechanical stability is predicted to equal to 2.19 GPa. We find that
the moduli, elastic sound velocities, and Debye temperature all increase with
pressure for three phases of TiZr alloy. The relatively large values
illustrate that the TiZr alloy is rather ductile and its ductility is more
predominant than that of element Zr, especially in phase. Elastic wave
velocities and Debye temperature have abrupt increase behaviors upon the
transition at around 10 GPa and exhibit
abrupt decrease feature upon the
transition at higher pressure. Through Mulliken population analysis, we
illustrate that the increase of the \emph{d}-band occupancy will stabilize the
cubic phase. Phonon dispersions for three phases of TiZr alloy are
firstly presented and the phase phonons clearly indicate its
dynamically unstable nature under ambient condition. Thermodynamics of Gibbs
free energy, entropy, and heat capacity are obtained by quasiharmonic
approximation and Debye model.Comment: 9 pages, 10 figure
First-principles calculations of phase transition, low elastic modulus, and superconductivity for zirconium
The elasticity, dynamic properties, and superconductivity of ,
, and Zr are investigated by using first-principles methods.
Our calculated elastic constants, elastic moduli, and Debye temperatures of
and phases are in excellent agreement with experiments.
Electron-phonon coupling constant and electronic density of states at
the Fermi level (\emph{E}) are found to increase with pressure
for these two hexagonal structures. For cubic phase, the critical
pressure for mechanical stability is predicted to be 3.13 GPa and at \emph{P}=4
GPa the low elastic modulus (=31.97 GPa) can be obtained. Besides, the
critical pressure for dynamic stability of phase is achieved by phonon
dispersion calculations to be 26 GPa. Over this pressure,
and (\emph{E}) of phase decrease upon further
compression. Our calculations show that the large value of superconducting
transition temperature \emph{T}_{\rm{c}} at 30 GPa for Zr is mainly
due to the TA1 soft mode. Under further compression, the soft vibrational mode
will gradually fade away.Comment: 15 pages, 5 figure
Nanoscale alpha-structural domains in the phonon-glass thermoelectric material beta-Zn4Sb3
A study of the local atomic structure of the promising thermoelectric material beta-Zn4Sb3, using atomic pair distribution function (PDF) analysis of x-ray- and neutron-diffraction data, suggests that the material is nanostructured. The local structure of the beta phase closely resembles that of the low-temperature alpha phase. The alpha structure contains ordered zinc interstitial atoms which are not long range ordered in the beta phase. A rough estimate of the domain size from a visual inspection of the PDF is <~10 nm. It is probable that the nanoscale domains found in this study play an important role in the exceptionally low thermal conductivity of beta-Zn4Sb3
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