417 research outputs found
Stacking Characteristics of Close Packed Materials
It is shown that the enthalpy of any close packed structure for a given
element can be characterised as a linear expansion in a set of continuous
variables which describe the stacking configuration. This enables us
to represent the infinite, discrete set of stacking sequences within a finite,
continuous space of the expansion parameters . These determine the
stable structure and vary continuously in the thermodynamic space of pressure,
temperature or composition. The continuity of both spaces means that only
transformations between stable structures adjacent in the space are
possible, giving the model predictive and well as descriptive ability. We
calculate the using density functional theory and interatomic potentials
for a range of materials. Some striking results are found: e.g. the
Lennard-Jones potential model has 11 possible stable structures and over 50
phase transitions as a function of cutoff range. The very different phase
diagrams of Sc, Tl, Y and the lanthanides are understood within a single
theory. We find that the widely-reported 9R-fcc transition is not allowed in
equilibrium thermodynamics, and in cases where it has been reported in
experiments (Li, Na), we show that DFT theory is also unable to predict it
quasiharmonic equations of state for dynamically-stabilized soft-mode materials
We introduce a method for treating soft modes within the analytical framework
of the quasiharmonic equation of state. The corresponding double-well
energy-displacement relation is fitted to a functional form that is harmonic in
both the low- and high-energy limits. Using density-functional calculations and
statistical physics, we apply the quasiharmonic methodology to solid periclase.
We predict the existence of a B1--B2 phase transition at high pressures and
temperatures
Mass-radius relationships for exoplanets
For planets other than Earth, interpretation of the composition and structure
depends largely on comparing the mass and radius with the composition expected
given their distance from the parent star. The composition implies a
mass-radius relation which relies heavily on equations of state calculated from
electronic structure theory and measured experimentally on Earth. We lay out a
method for deriving and testing equations of state, and deduce mass-radius and
mass-pressure relations for key materials whose equation of state is reasonably
well established, and for differentiated Fe/rock. We find that variations in
the equation of state, such as may arise when extrapolating from low pressure
data, can have significant effects on predicted mass- radius relations, and on
planetary pressure profiles. The relations are compared with the observed
masses and radii of planets and exoplanets. Kepler-10b is apparently 'Earth-
like,' likely with a proportionately larger core than Earth's, nominally 2/3 of
the mass of the planet. CoRoT-7b is consistent with a rocky mantle over an
Fe-based core which is likely to be proportionately smaller than Earth's. GJ
1214b lies between the mass-radius curves for H2O and CH4, suggesting an 'icy'
composition with a relatively large core or a relatively large proportion of
H2O. CoRoT-2b is less dense than the hydrogen relation, which could be
explained by an anomalously high degree of heating or by higher than assumed
atmospheric opacity. HAT-P-2b is slightly denser than the mass-radius relation
for hydrogen, suggesting the presence of a significant amount of matter of
higher atomic number. CoRoT-3b lies close to the hydrogen relation. The
pressure at the center of Kepler-10b is 1.5+1.2-1.0 TPa. The central pressure
in CoRoT-7b is probably close to 0.8TPa, though may be up to 2TPa.Comment: Added more recent exoplanets. Tidied text and references. Added extra
"rock" compositions. Responded to referee comment
The effects of a varus unloader brace for lateral tibiofemoral osteoarthritis and valgus malalignment after anterior cruciate ligament reconstruction: A single case study
We investigated the immediate effects of a varus knee brace on knee symptoms and knee-joint biomechanics in an individual with predominant lateral tibiofemoral joint osteoarthritis (TFJOA) and valgus malalignment after anterior cruciate ligament (ACL) reconstruction. A varus unloader brace was prescribed to a 48-year-old male with predominant lateral radiographic and symptomatic TFJOA and valgus malalignment eight-years following ACL reconstruction. During a step-down task, the participant rated knee pain, task-difficulty, knee-stability and knee-confidence on four separate visual analogue scales. Quantitative gait analysis was conducted during self-selected walking trials under three test conditions in a randomized order: (i) no brace; (ii) brace without frontal plane adjustment (no varus re-alignment); and (ii) brace with frontal plane adjustment (varus re-alignment). Post-processing of gait data involved calculation of knee kinematics and net joint moments for the reconstructed limb. The participant reported improved pain (3%), task difficulty (41%), stability (46%) and confidence (49%) when performing the step-down task with the brace. The varus brace resulted in immediate reductions in knee abduction angle (24%) and internal rotation angle (56%), and increased knee adduction moment (18%). These findings provide preliminary evidence for potentially beneficial effects of bracing on knee-symptoms and biomechanics in individuals with lateral TFJOA after reconstruction
Theoretical and computational study of high pressure structures in barium
Recent high pressure work has suggested that elemental barium forms a high
pressure self-hosting structure (Ba IV) involving two `types' of barium atom.
Uniquely among reported elemental structures it cannot be described by a single
crystalline lattice, instead involving two interpenetrating incommensurate
lattices. In this letter we report pseudopotential calculations demonstrating
the stability and the potentially disordered nature of the `guest' structure.
Using band structures and nearly-free electron theory we relate the appearance
of Ba IV to an instability in the close-packed structure, demonstrate that it
has a zero energy vibrational mode, and speculate about the structure's
stability in other divalent elements.Comment: 4 pages and 5 figures. To appear in PR
Pressure-induced metallization in solid boron
Different phases of solid boron under high pressure are studied by first
principles calculations. The -B structure is found to be stable
up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to
zero around 160 GPa, where the material transforms to a weak metal. The
metallicity, as measured by the density of states at the Fermi level, enhances
as the pressure is further increased. The pressure-induced metallization can be
attributed to the enhanced boron-boron interactions that cause bands overlap.
These results are consist with the recently observed metallization and the
associated superconductivity of bulk boron under high pressure (M.I.Eremets et
al, Science{\bf 293}, 272(2001)).Comment: 14 pages, 5 figure
Dynamical properties of Au from tight-binding molecular-dynamics simulations
We studied the dynamical properties of Au using our previously developed
tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K
were determined by computing the dynamical-matrix using a supercell approach.
In addition, we performed molecular-dynamics simulations at various
temperatures to obtain the temperature dependence of the lattice constant and
of the atomic mean-square-displacement, as well as the phonon density-of-states
and phonon-dispersion curves at finite temperature. We further tested the
transferability of the model to different atomic environments by simulating
liquid gold. Whenever possible we compared these results to experimental
values.Comment: 7 pages, 9 encapsulated Postscript figures, submitted to Physical
Review
A computational study of the configurational and vibrational contributions to the thermodynamics of substitutional alloys: the Ni3Al case
We have developed a methodology to study the thermodynamics of order-disorder
transformations in n-component substitutional alloys that combines
nonequilibrium methods, which can efficiently compute free energies, with Monte
Carlo simulations, in which configurational and vibrational degrees of freedom
are simultaneously considered on an equal footing basis. Furthermore, by
appropriately constraining the system, we were able to compute the
contributions to the vibrational entropy due to bond proportion, atomic size
mismatch, and bulk volume effects. We have applied this methodology to
calculate configurational and vibrational contributions to the entropy of the
Ni3Al alloy as functions of temperature. We found that the bond proportion
effect reduces the vibrational entropy at the order-disorder transition, while
the size mismatch and the bond proportion effects combined do not change the
vibrational entropy at the transition. We also found that the volume increase
at the order-disorder transition causes a vibrational entropy increase of 0.08
kB/atom, which is significant when compared to the configurational entropy
increase of 0.27 kB/atom. Our calculations indicate that the inclusion of
vibrations reduces in about 30 percent the order-disorder transition
temperature determined solely considering the configurational degrees of
freedom.Comment: Already submitte
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
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