261 research outputs found
Random local strain effects in homovalent-substituted relaxor ferroelectrics: a first-principles study of BaTi0.74Zr0.26O3
We present first-principles supercell calculations on BaTi0.74Zr0.26O3, a
prototype material for relaxors with a homovalent substitution. From a
statistical analysis of relaxed structures, we give evidence for four types of
Ti-atom polar displacements: along the , , or
directions of the cubic unit cell, or almost cancelled. The type of a Ti
displacement is entirely determined by the Ti/Zr distribution in the adjacent
unit cells. The underlying mechanism involves local strain effects that ensue
from the difference in size between the Ti4+ and Zr4+ cations. These results
shed light on the structural mechanisms that lead to disordered Ti
displacements in BaTi(1-x)Zr(x)O3 relaxors, and probably in other BaTiO3-based
relaxors with homovalent substitution.Comment: 5 pages, 4 figure
Mg-Ti-H thin films for smart solar collectors
Mg-Ti-H thin films are found to have very attractive optical properties: they absorb 87% of the solar radiation in the hydrogenated state and only 32% in the metallic state. Furthermore, in the absorbing state Mg-Ti-H has a low emissivity; at 400 K only 10% of blackbody radiation is emitted. The transition between both optical states is fast, robust, and reversible. The sum of these properties highlights the applicability of such materials as switchable smart coatings in solar collector
Electronic structure, phase stability and chemical bonding in ThAl and ThAlH
We present the results of theoretical investigation on the electronic
structure, bonding nature and ground state properties of ThAl and
ThAlH using generalized-gradient-corrected first-principles
full-potential density-functional calculations. ThAlH has been reported
to violate the "2 \AA rule" of H-H separation in hydrides. From our total
energy as well as force-minimization calculations, we found a shortest H-H
separation of 1.95 {\AA} in accordance with recent high resolution powder
neutron diffraction experiments. When the ThAl matrix is hydrogenated, the
volume expansion is highly anisotropic, which is quite opposite to other
hydrides having the same crystal structure. The bonding nature of these
materials are analyzed from the density of states, crystal-orbital Hamiltonian
population and valence-charge-density analyses. Our calculation predicts
different nature of bonding for the H atoms along and . The strongest
bonding in ThAlH is between Th and H along which form dumb-bell
shaped H-Th-H subunits. Due to this strong covalent interaction there is very
small amount of electrons present between H atoms along which makes
repulsive interaction between the H atoms smaller and this is the precise
reason why the 2 {\AA} rule is violated. The large difference in the
interatomic distances between the interstitial region where one can accommodate
H in the and planes along with the strong covalent interaction
between Th and H are the main reasons for highly anisotropic volume expansion
on hydrogenation of ThAl.Comment: 14 pages, 9 figure
Excess-entropy scaling in supercooled binary mixtures
Supercooled liquids near the glass transition show remarkable non-Arrhenius transport phenomena, whose origin is yet to be clarified. Here, the authors use GPU molecular dynamics simulations for various binary mixtures in the supercooled regime to show the validity of a quasiuniversal excess-entropy scaling relation for viscosity and diffusion
Functional impairment of systemic scleroderma patients with digital ulcerations: Results from the DUO registry
Demographic, clinical and antibody characteristics of patients with digital ulcers in systemic sclerosis: data from the DUO Registry
OBJECTIVES: The Digital Ulcers Outcome (DUO) Registry was designed to describe the clinical and antibody characteristics, disease course and outcomes of patients with digital ulcers associated with systemic sclerosis (SSc).
METHODS: The DUO Registry is a European, prospective, multicentre, observational, registry of SSc patients with ongoing digital ulcer disease, irrespective of treatment regimen. Data collected included demographics, SSc duration, SSc subset, internal organ manifestations, autoantibodies, previous and ongoing interventions and complications related to digital ulcers.
RESULTS: Up to 19 November 2010 a total of 2439 patients had enrolled into the registry. Most were classified as either limited cutaneous SSc (lcSSc; 52.2%) or diffuse cutaneous SSc (dcSSc; 36.9%). Digital ulcers developed earlier in patients with dcSSc compared with lcSSc. Almost all patients (95.7%) tested positive for antinuclear antibodies, 45.2% for anti-scleroderma-70 and 43.6% for anticentromere antibodies (ACA). The first digital ulcer in the anti-scleroderma-70-positive patient cohort occurred approximately 5 years earlier than the ACA-positive patient group.
CONCLUSIONS: This study provides data from a large cohort of SSc patients with a history of digital ulcers. The early occurrence and high frequency of digital ulcer complications are especially seen in patients with dcSSc and/or anti-scleroderma-70 antibodies
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