156 research outputs found
Pressure Tuning of the Charge Density Wave in the Halogen-Bridged Transition-Metal (MX) Solid
We report the pressure dependence up to 95 kbar of Raman active stretching
modes in the quasi-one-dimensional MX chain solid . The data
indicate that a predicted pressure-induced insulator-to-metal transition does
not occur, but are consistent with the solid undergoing either a
three-dimensional structural distortion, or a transition from a charge-density
wave to another broken-symmetry ground state. We show that such a transition
cacan be well-modeled within a Peierls-Hubbard Hamiltonian. 1993 PACS:
71.30.+h, 71.45.Lr, 75.30.Fv, 78.30.-j, 81.40.VwComment: 4 pages, ReVTeX 3.0, figures available from the authors on request
(Gary Kanner, [email protected]), to be published in Phys Rev B Rapid
Commun, REVISION: minor typos corrected, LA-UR-94-246
Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia
The high-temperature cubic-tetragonal phase transition of pure stoichiometric
zirconia is studied by molecular dynamics (MD) simulations and within the
framework of the Landau theory of phase transformations. The interatomic forces
are calculated using an empirical, self-consistent, orthogonal tight-binding
(SC-TB) model, which includes atomic polarizabilities up to the quadrupolar
level. A first set of standard MD calculations shows that, on increasing
temperature, one particular vibrational frequency softens. The temperature
evolution of the free energy surfaces around the phase transition is then
studied with a second set of calculations. These combine the thermodynamic
integration technique with constrained MD simulations. The results seem to
support the thesis of a second-order phase transition but with unusual, very
anharmonic behaviour above the transition temperature
Engineered swift equilibration of a Brownian particle
A fundamental and intrinsic property of any device or natural system is its
relaxation time relax, which is the time it takes to return to equilibrium
after the sudden change of a control parameter [1]. Reducing relax , is
frequently necessary, and is often obtained by a complex feedback process. To
overcome the limitations of such an approach, alternative methods based on
driving have been recently demonstrated [2, 3], for isolated quantum and
classical systems [4--9]. Their extension to open systems in contact with a
thermostat is a stumbling block for applications. Here, we design a
protocol,named Engineered Swift Equilibration (ESE), that shortcuts
time-consuming relaxations, and we apply it to a Brownian particle trapped in
an optical potential whose properties can be controlled in time. We implement
the process experimentally, showing that it allows the system to reach
equilibrium times faster than the natural equilibration rate. We also estimate
the increase of the dissipated energy needed to get such a time reduction. The
method paves the way for applications in micro and nano devices, where the
reduction of operation time represents as substantial a challenge as
miniaturization [10]. The concepts of equilibrium and of transformations from
an equilibrium state to another, are cornerstones of thermodynamics. A textbook
illustration is provided by the expansion of a gas, starting at equilibrium and
expanding to reach a new equilibrium in a larger vessel. This operation can be
performed either very slowly by a piston, without dissipating energy into the
environment, or alternatively quickly, letting the piston freely move to reach
the new volume
First-principles study of the ferroelastic phase transition in CaCl_2
First-principles density-functional calculations within the local-density
approximation and the pseudopotential approach are used to study and
characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In
accord with experiment, the energy map of CaCl_2 has the typical features of a
pseudoproper ferroelastic with an optical instability as ultimate origin of the
phase transition. This unstable optic mode is close to a pure rigid unit mode
of the framework of chlorine atoms and has a negative Gruneisen parameter. The
ab-initio ground state agrees fairly well with the experimental low temperature
structure extrapolated at 0K. The calculated energy map around the ground state
is interpreted as an extrapolated Landau free-energy and is successfully used
to explain some of the observed thermal properties. Higher-order anharmonic
couplings between the strain and the unstable optic mode, proposed in previous
literature as important terms to explain the soft-phonon temperature behavior,
are shown to be irrelevant for this purpose. The LAPW method is shown to
reproduce the plane-wave results in CaCl_2 within the precision of the
calculations, and is used to analyze the relative stability of different phases
in CaCl_2 and the chemically similar compound SrCl_2.Comment: 9 pages, 6 figures, uses RevTeX
Magnetization steps in a diluted Heisenberg antiferromagnetic chain: Theory and experiments on TMMC:Cd
A theory for the equilibrium low-temperature magnetization M of a diluted
Heisenberg antiferromagnetic chain is presented. The magnetization curve, M
versus B, is calculated using the exact contributions of finite chains with 1
to 5 spins, and the "rise and ramp approximation" for longer chains. Some
non-equilibrium effects that occur in a rapidly changing B, are also
considered. Specific non-equilibrium models based on earlier treatments of the
phonon bottleneck, and of spin flips associated with cross relaxation and with
level crossings, are discussed. Magnetization data on powders of TMMC diluted
with cadmium [i.e., (CH_3)_4NMn_xCd_(1-x)Cl_3, with 0.16<=x<=0.50 were measured
at 0.55 K in 18 T superconducting magnets. The field B_1 at the first MST from
pairs is used to determine the NN exchange constant, J, which changes from -5.9
K to -6.5 K as x increases from 0.16 to 0.50. The magnetization curves obtained
in the superconducting magnets are compared with simulations based on the
equilibrium theory. Data for the differential susceptibility, dM/dB, were taken
in pulsed magnetic fields (7.4 ms duration) up to 50 T, with the powder samples
in a 1.5 K liquid-helium bath. Non-equilibrium effects, which became more
severe as x decreased, were observed. The non-equilibrium effects are
tentatively interpreted using the "Inadequate Heat Flow Scenario," or to
cross-relaxation, and crossings of energy levels, including those of excited
states.Comment: 16 pages, 14 figure
Wafer-Scale, Sub-5 nm Junction Formation by Monolayer Doping and Conventional Spike Annealing
We report the formation of sub-5 nm ultrashallow junctions in 4 inch Si
wafers enabled by the molecular monolayer doping of phosphorous and boron atoms
and the use of conventional spike annealing. The junctions are characterized by
secondary ion mass spectrometry and non-contact sheet resistance measurements.
It is found that the majority (~70%) of the incorporated dopants are
electrically active, therefore, enabling a low sheet resistance for a given
dopant areal dose. The wafer-scale uniformity is investigated and found to be
limited by the temperature homogeneity of the spike anneal tool used in the
experiments. Notably, minimal junction leakage currents (<1 uA/cm2) are
observed which highlights the quality of the junctions formed by this process.
The results clearly demonstrate the versatility and potency of the monolayer
doping approach for enabling controlled, molecular-scale ultrashallow junction
formation without introducing defects in the semiconductor.Comment: 21 pages, 5 figure
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Applying Agile Methods to Weapon/Weapon-Related Software
This white paper provides information and guidance to the Department of Energy (DOE) sites on Agile software development methods and the impact of their application on weapon/weapon-related software development. The purpose of this white paper is to provide an overview of Agile methods, examine the accepted interpretations/uses/practices of these methodologies, and discuss the applicability of Agile methods with respect to Nuclear Weapons Complex (NWC) Technical Business Practices (TBPs). It also provides recommendations on the application of Agile methods to the development of weapon/weapon-related software
Vitamin D Binding Protein and Monocyte Response to 25-Hydroxyvitamin D and 1,25-Dihydroxyvitamin D: Analysis by Mathematical Modeling
Vitamin D binding protein (DBP) plays a key role in the bioavailability of active 1,25-dihydroxyvitamin D (1,25(OH)2D) and its precursor 25-hydroxyvitamin D (25OHD), but accurate analysis of DBP-bound and free 25OHD and 1,25(OH)2D is difficult. To address this, two new mathematical models were developed to estimate: 1) serum levels of free 25OHD/1,25(OH)2D based on DBP concentration and genotype; 2) the impact of DBP on the biological activity of 25OHD/1,25(OH)2D in vivo. The initial extracellular steady state (eSS) model predicted that 50 nM 25OHD and 100 pM 1,25(OH)2D), <0.1% 25OHD and <1.5% 1,25(OH)2D are âfreeâ in vivo. However, for any given concentration of total 25OHD, levels of free 25OHD are higher for low affinity versus high affinity forms of DBP. The eSS model was then combined with an intracellular (iSS) model that incorporated conversion of 25OHD to 1,25(OH)2D via the enzyme CYP27B1, as well as binding of 1,25(OH)2D to the vitamin D receptor (VDR). The iSS model was optimized to 25OHD/1,25(OH)2D-mediated in vitro dose-responsive induction of the vitamin D target gene cathelicidin (CAMP) in human monocytes. The iSS model was then used to predict vitamin D activity in vivo (100% serum). The predicted induction of CAMP in vivo was minimal at basal settings but increased with enhanced expression of VDR (5-fold) and CYP27B1 (10-fold). Consistent with the eSS model, the iSS model predicted stronger responses to 25OHD for low affinity forms of DBP. Finally, the iSS model was used to compare the efficiency of endogenously synthesized versus exogenously added 1,25(OH)2D. Data strongly support the endogenous model as the most viable mode for CAMP induction by vitamin D in vivo. These novel mathematical models underline the importance of DBP as a determinant of vitamin D âstatusâ in vivo, with future implications for clinical studies of vitamin D status and supplementation
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