2,014 research outputs found
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
Electronic, mechanical, and thermodynamic properties of americium dioxide
By performing density functional theory (DFT) + calculations, we
systematically study the electronic, mechanical, tensile, and thermodynamic
properties of AmO. The experimentally observed antiferromagnetic
insulating feature [J. Chem. Phys. 63, 3174 (1975)] is successfully reproduced.
It is found that the chemical bonding character in AmO is similar to that
in PuO, with smaller charge transfer and stronger covalent interactions
between americium and oxygen atoms. The valence band maximum and conduction
band minimum are contributed by 2 hybridized and 5 electronic states
respectively. The elastic constants and various moduli are calculated, which
show that AmO is less stable against shear forces than PuO. The
stress-strain relationship of AmO is examined along the three low-index
directions by employing the first-principles computational tensile test method.
It is found that similar to PuO, the [100] and [111] directions are the
strongest and weakest tensile directions, respectively, but the theoretical
tensile strengths of AmO are smaller than those of PuO. The phonon
dispersion curves of AmO are calculated and the heat capacities as well
as lattice expansion curve are subsequently determined. The lattice thermal
conductance of AmO is further evaluated and compared with attainable
experiments. Our present work integrally reveals various physical properties of
AmO and can be referenced for technological applications of AmO
based materials.Comment: 23 pages, 8 figure
Ideal strengths and bonding properties of PuO2 under tension
We perform a first-principles computational tensile test on PuO based
on density-functional theory within local density approximation (LDA)+\emph{U}
formalism to investigate its structural, mechanical, magnetic, and intrinsic
bonding properties in the four representative directions: [001], [100], [110],
and [111]. The stress-strain relations show that the ideal tensile strengths in
the four directions are 81.2, 80.5, 28.3, and 16.8 GPa at strains of 0.36,
0.36, 0.22, and 0.18, respectively. The [001] and [100] directions are
prominently stronger than other two directions since that more PuO bonds
participate in the pulling process. Through charge and density of states
analysis along the [001] direction, we find that the strong mixed
ionic/covalent character of PuO bond is weakened by tensile strain and
PuO will exhibit an insulator-to-metal transition after tensile stress
exceeds about 79 GPa.Comment: 11 pages, 6 figure
Luteinizing hormone induces expression of 11beta-hydroxysteroid dehydrogenase type 2 in rat Leydig cells
<p>Abstract</p> <p>Background</p> <p>Leydig cells are the primary source of testosterone in male vertebrates. The biosynthesis of testosterone in Leydig cells is strictly dependent on luteinizing hormone (LH). On the other hand, it can be directly inhibited by excessive glucocorticoid (Corticosterone, CORT, in rats) which is beyond the protective capability of 11beta-Hydroxysteroid dehydrogenase type 1 (11beta-HSD1) and type 2 (11beta-HSD2; encoded by gene Hsd11b2 in rats) in Leydig cells. Our previous study found that LH increases 11beta-HSD1 expression in rat Leydig cells, but the effect of LH on the expression and activity of 11beta-HSD2 is not investigated yet.</p> <p>Methods</p> <p>The Leydig cells were isolated from male Sprague-Dawley rats (90 days of age). After Leydig cells were incubated either for 24 h with various concentrations of LH (2.5, 5, 10 and 20 ng/mL) or for different time periods (2, 8, 12 and 24 h) with 20 ng/mL LH, the mRNA expression of 11beta-HSD2 was measured by real-time PCR. 11beta-HSD2 protein levels in Leydig cells were assayed by Western Blot and 11beta-HSD2 enzyme activity was determined by calculating the ratio of conversion of [3H]CORT to [3H]11-dehydrocorticosterone by 24 h after stimulation with 20 ng/ml LH. Four reporter gene plasmids containing various lengths of Hsd11b2 promoter region were constructed and transfected into mouse Leydig tumor cells to investigate the effect of LH on Hsd11b2 transcription. A glucocorticoid-responsive reporter gene plasmid, GRE-Luc, was constructed. To evaluate influence of LH on intracellular glucocorticoid level, rat Leydig cells were transfected with GRE-Luc, and luciferase activities were measured after incubation with CORT alone or CORT plus LH.</p> <p>Results</p> <p>We observed dose- and temporal-dependent induction of rat 11beta-HSD2 mRNA expression in Leydig cells subject to LH stimulation. The protein and enzyme activity of 11beta-HSD2 and the luciferase activity of reporter gene driven by promoter regions of Hsd11b2 were increased by LH treatment. LH decreased the glucocorticoid-induced luciferase activity of GRE-Luc reporter gene.</p> <p>Conclusion</p> <p>The results of the present study suggest that LH increases the expression and enzyme activity of 11beta-HSD2, and therefore enhances capacity for oxidative inactivation of glucocorticoid in rat Leydig cells in vitro.</p
Graphene mode locked, wavelength-tunable, dissipative soliton fiber laser
Atomic layer graphene possesses wavelength-insensitive ultrafast saturable
absorption, which can be exploited as a full-band mode locker. Taking advantage
of the wide band saturable absorption of the graphene, we demonstrate
experimentally that wide range (1570 nm - 1600nm) continuous wavelength tunable
dissipative solitons could be formed in an erbium doped fiber laser mode locked
with few layer graphene
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