Influence of particle size on property of Ti-6Al-4V alloy prepared by high-velocity compaction

Three Ti-6Al-4V alloy powders with median diameters of 103, 66 and 44 pm, respectively, were pressed by high-velocity compaction （HVC） technology and then sintered in vacuum. The effects of particle sizes on forming as well as properties of sintered samples were investigated. The results show that fine powders are more difficult to press than coarse powders and its compact density is lower too. But the sintered density of fine powders is obviously higher than that of coarse powders. Compared with the powders with 103 and 66 ~un in diameter, the green density with 44 ~rn diameter powders is lower, which is 85.1% of theoretical density （TD） at an impact energy of 913 J. After sintering at 1300 ~C for 2,5 h, the sintered density of the compacts with 44 pm diameter powders is the highest, and reaches 98.2% of TD. Moreover, the sintered sample with 44 pan in diameter has the highest hardness and compressive strength, which are HV 354 and 1265 MPa, respectively.

Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green＇s function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.

Orbital electronic heat capacity of hydrogenated monolayer and bilayer graphene

The tight-binding Harrison model and Green＇s function approach have been utilized in order to investigate the contribution of hybridized orbitals in the electronic density of states（DOS） and electronic heat capacity（EHC） for four hydrogenated structures, including monolayer chair-like, table-like, bilayer AA- and finally AB-stacked graphene. After hydrogenation, monolayer graphene and bilayer graphene are behave as semiconducting systems owning a wide direct band gap and this means that all orbitals have several states around the Fermi level. The energy gap in DOS and Schottky anomaly in EHC curves of these structures are compared together illustrating the maximum and minimum band gaps are appear for monolayer chair-like and bilayer AA-stacked graphane, respectively. In spite of these, our findings show that the maximum and minimum values of Schottky anomaly appear for hydrogenated bilayer AA-stacked and monolayer table-like configurations, respectively.

Study of Transport Properties in Armchair Graphyne Nanoribbons: A Density Functional Approach

In present paper, the non-equilibrium Green function(NEGF) method along with the density functional theory(DFT) are used to investigate the effect of width on transport and electronic properties of armchair graphyne(γ-graphyne) nanoribbons. The results show that all the studied nanoribbons are semiconductor and their band gaps decrease as the widths of nanoribbons increase, which will result in increasing current at a certain voltage. Also our results show the promising application of armchair graphyne nanoribbons in nano-electrical devices.

Improvement of a High Velocity Compaction Technique for Iron Powder

Water atomized pure iron powder was compacted by high velocity compaction （HVC） with and without upper relaxation assist （URA） device. The influence of URA device on green density, spring back, green strength and hardness was studied. Morphological characteristics of the samples were observed by scanning electron microscope （SEM）. Green strength of the samples was measured by computer controlled universal testing machine. The results show that as stroke length increases, the green density, green strength and hardness of the compacts increase gradually. At the identical stroke length, the green density of the compacts pressed with URA devise was 2% higher than the compacts pressed without URA device. The green strength and hardness of the compacts pressed with URA device were higher than the compacts pressed without URA device. Furthermore, the radial spring back of the compacts decreased gradually with the increment in stroke length, whilst that of compacts prepared with URA device was lower.

A first-principles study of dihydroazulene as a possible optical molecular switch

By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.