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 $\alpha$ and $\omega$ phases as well as the phase transition sequence of $\alpha$$\mathtt{\rightarrow}$$\omega$$\mathtt{\rightarrow}$$\beta$ are consistent well with experiments. Elastic constants of $\alpha$ and $\omega$ phases indicate that they are mechanically stable. For cubic $\beta$ 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 $B/G$ values illustrate that the TiZr alloy is rather ductile and its ductility is more predominant than that of element Zr, especially in $\beta$ phase. Elastic wave velocities and Debye temperature have abrupt increase behaviors upon the $\alpha$$\mathtt{\rightarrow}$$\omega$ transition at around 10 GPa and exhibit abrupt decrease feature upon the $\omega$$\mathtt{\rightarrow}$$\beta$ transition at higher pressure. Through Mulliken population analysis, we illustrate that the increase of the \emph{d}-band occupancy will stabilize the cubic $\beta$ phase. Phonon dispersions for three phases of TiZr alloy are firstly presented and the $\beta$ 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

2,2-Dibromo-N-(4-fluoro­phen­yl)acetamide

In the crystal structure of the title compound, C8H6Br2FNO, C—H⋯O and N—H⋯O hydrogen bonding results in six-membered rings and links the mol­ecules into chains running parallel to the c axis. The dihedral angle between the fluoro­phenyl ring and the acetamide group is 29.5 (5)°

Thermal conductivity of deformed carbon nanotubes

We investigate the thermal conductivity of four types of deformed carbon nanotubes by using the nonequilibrium molecular dynamics method. It is reported that various deformations have different influence on the thermal properties of carbon nanotubes. For the bending carbon nanotubes, the thermal conductivity is independent on the bending angle. However, the thermal conductivity increases lightly with XY-distortion and decreases rapidly with Z-distortion. The thermal conductivity does not change with the screw ratio before the breaking of carbon nanotubes but decreases sharply after the critical screw ratio.Comment: 6figure

First-principles calculations of phase transition, low elastic modulus, and superconductivity for zirconium

The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and $\omega$ phases are in excellent agreement with experiments. Electron-phonon coupling constant $\lambda$ and electronic density of states at the Fermi level $N$(\emph{E}$_{\rm{F}}$) are found to increase with pressure for these two hexagonal structures. For cubic $\beta$ phase, the critical pressure for mechanical stability is predicted to be 3.13 GPa and at \emph{P}=4 GPa the low elastic modulus ($E$=31.97 GPa) can be obtained. Besides, the critical pressure for dynamic stability of $\beta$ phase is achieved by phonon dispersion calculations to be $\mathtt{\sim}$26 GPa. Over this pressure, $\lambda$ and $N$(\emph{E}$_{\rm{F}}$) of $\beta$ phase decrease upon further compression. Our calculations show that the large value of superconducting transition temperature \emph{T}_{\rm{c}} at 30 GPa for $\beta$ 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

Effect of temperature on microstructure and deformation mechanism of Fe-30Mn-3Si-4Al TWIP steel at strain rate of 700 s-1

As twinning-induced plasticity (TWIP) steel is one potential material for shaped charge liner due to the combination of high strength and high plasticity, deformation mechanism at high strain rate and high temperature is required to study. Compression experiments of Fe-30Mn-3Si-4Al TWIP steel were conducted using a Gleeble-1500 thermal simulation machine and a split-Hopkinson pressure bar (SHPB) between 298 and 1073 K at strain rates of 10-3 and 700 s-1, respectively. Microstructures were observed using optical microscopy (OM) and transmission electron microscopy (TEM). Results show that flow stress and densities of deformation twins and dislocations decrease with increasing deformation temperature at strain rates of 10-3 and 700 s-1. The stack fault energy (SFE) values (Γ) of Fe-30Mn-3Si-4Al TWIP steel at different temperatures were calculated using thermodynamic data. Based on corresponding microstructures, it can be inferred that at 700 s-1, twinning is the main deformation mechanism at 298-573 K for 30 mJ/m2≤Γ≤63 mJ/m, while dislocation gliding is the main deformation mechanism above 1073 K for Γ≥ 145 mJ/m2. In addition, with increasing strain rate from 10-3 to 700 s-1, the SFE range of twinning is enlarged and the SEF value of twinning becomes higher

Earthquake-Induced Lateral Displacement of a Landfill

In the wake of stability failure of the Kettleman Hills Waste Repository on March 19, 1988, the stability of landfill mass in earthquake-prone areas has become an important issue in the community. Based on a proposed landfill site in the Memphis, Tennessee area, this paper studies behaviors of landfills under various landfill and earthquake conditions (height and slope angle of the landfill, average unit weight of the landfill refuse, and peak acceleration and time duration of bedrock motion) by calculating lateral displacements induced by a design earthquake. Results indicate that lateral displacement of a landfill is proportional to the slope angle of the landfill, peak acceleration and time duration of bedrock motion, and is inversely proportional to the average unit weight of the landfill refuse. The slope angle of a landfill and the peak acceleration of bedrock motion have significant influence on the lateral displacement of a landfill compared with landfill height, average unit weight of landfill refuse and time duration of bedrock motion. Results also indicate that some landfill heights should be avoided to diminish landfill resonance, and the maximum slope angle of a landfill under certain seismic conditions depends on the internal friction angle of the landfill refuse. In addition, the lateral displacements calculated from actual and pseudo-accelerations are compared and discussed

Molecular cloning of dihydroflavonol 4-reductase gene from grape berry and preparation of an anti-DFR polyclonal antibody

Dihydroflavonol 4-reductase (DFR, EC 1.1.1.219) is a key enzyme of the flavonoid pathway, which synthesizes numerous secondary metabolites to determine the quality of grape berry and wine. The full-length dfr cDNA with 1014 bp was cloned from grape berry, and then introduced into an expressed plasmid pET-30a (+) vector at the EcoR I and Xho I restriction sites. With induction of the isopropyl-β-D-thiogalactoside (IPTG), the pET-dfr was highly expressed in Escherichia coli BL21 (DE3) pLysS cells. A fusion protein with the His-Tag was purified through Ni-NTA His Bind Resin and then used as the antigen to immunize a New Zealand rabbit. The resulting antiserum was further purified precipitated by 50 % saturated ammonium sulfate and DEAE-Sepharose FF chromatography to obtain the immunoglobulin G (IgG) fraction. The resulting polyclonal antibody was found capable of immuno-recognizing the DFR of the crude protein extracts from grape berry. This work undoubtedly provides the possibility for further studies on biological regulation of DFR activity in grape berry.