Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12

The electronic, magnetic, and mechanical properties of CaCu3V4O12 are investigated by use of the density functional theory method. The calculated results indicate that CaCu3V4O12 is a half-metallic and ferrimagnetic compound. The magnetic coupling for Cu-V is antiferromagnetic, while those for Cu-Cu and V-V are ferromagnetic. The obtained elastic constants suggest that the compound is mechanically stable. The calculated oxidation states and density of states reveal the existence of a mixed valence for Cu and V. This supports the experimental observation of the mixed valence in Ca2+Cu2+Cu2+(V25+V24+)O-12.

Electronic and mechanical properties of 5d transition metal mononitrides via first principles

The electronic and mechanical properties of 5d transition metal mononitrides from LaN to AuN are systematically investigated by use of the density-functional theory. For each nitride, Six Structures are considered, i.e., rocksalt, zinc blende, CsCl, wurtzite, NiAs and WC structures. Among the considered structures, rocksalt structure is the most stable for LaN, HfN and ALIN, WC structure for TaN, NiAs structure for WN, wurtzite structure for ReN, OsN, IrN and PtN. The most stable Structure for each nitride is mechanically stable. The formation enthalpy increases from LaN to AuN.

Structural, electronic and mechanical properties of ReN2 from first principles

First principles calculations were performed to study the structural, electronic and mechanical properties of hypothetical rhenium dinitride ReN2 for various space groups. It was found that cubic Fm-3m and Pa-3, tetragonal P4(2)/mnm, and orthorhombic Pmmn structures are mechanically stable and metallic. P4(2)/mnm structure is thermodynamically stable at ambient conditions and up to 76 GPa. It has the shortest Re-N bond (1.964 angstrom).

Surface modification of bioactive glass nanoparticles and the mechanical and biological properties of poly(L-lactide) composites

Novel bioactive glass (13G) nanoparticles/poly(L-lactide) (PLLA) composites were prepared as promising bone-repairing materials. The BG nanoparticles (Si:P:Ca = 29:13:58 weight ratio) of about 40 run diameter were prepared via the sol-gel method. In order to improve the phase compatibility between the polymer and the inorganic phase, PLLA (M-n = 9700 Da) was linked to the surface of the BG particles by diisocyanate. The grafting ratio of PLLA was in the vicinity of 20 wt.%. The grafting modification could improve the tensile strength, tensile modulus and impact energy of the composites by increasing the phase compatibility.

Rheology, morphology and mechanical properties of compatibilized poly(vinylidene fluoride) (PVDF)/thermoplastic polyurethane (TPU) blends

Compatibilized blends of poly(vinylidene fluoride) (PVDF) and thermoplastic polyurethane (TPU) were developed using maleated PVDF (PVDF-g-MA). Excellent compatibilization between PVDF and TPU was demonstrated by theological, morphological, and mechanical measurements. The introduction of PVDF-g-MA into the PVDF/TPU blends caused an increase in viscosity and storage modulus. Much finer morphology was clearly observed by SEM. The tensile tests showed that the tensile strength and ultimate elongation achieved a significant improvement with addition of PVDF-g-MA.

Age hardening and mechanical properties of Mg-Gd-Er alloy

The Mg-8Gd-0.6Zr-xEr (x = 1, 3 and 5 mass%) alloys were prepared by casting technology, and the microstructures, age hardening behaviors and mechanical properties of alloys have been investigated. Microstructures of the alloys are characterized by the presence of rosette-shaped equiaxed grains. The age hardening behaviors and the tensile properties are enhanced by adding Er element. The maximum aged hardness of Mg-8Gd-0.6Zr-5Er alloy is 97, it is nearly 1.24 times higher than that of Er-free alloy.

Effect of Nd on the microstructure, mechanical properties and corrosion behavior of die-cast Mg-4Al-based alloy

Die-cast Mg-4Al-0.4Mn-xNd(x = 0, 1, 2, 4 and 6 wt.%) magnesium alloys were prepared successfully and influences of Nd on the microstructure, mechanical properties and corrosion behavior of the Mg-4Al-0.4Mn alloy have been investigated. The results showed that with the addition of Nd binary Al2Nd phase and Al11Nd3 phase. which mainly aggregated along the grain boundaries, were formed, and the relative ratio of above two phases was in correlation with the Nd content in the alloy. Meanwhile, the grain sizes were greatly reduced with the increasing Nd content. It was found that due to the addition of Nd both the tensile properties and corrosion resistance were improved substantially.

Effect of Y for enhanced age hardening response and mechanical properties of Mg-Ho-Y-Zr alloys

In this study, compositional dependence of age hardening characteristics and tensile properties were investigated for Mg-4Ho-xY-0.6Zr alloys (x = 0, 3 5, and 7 wt%). The result showed that with increasing Y content, the hardness of the alloys increased in the as-quenched and aged-peak conditions. Considerable age hardening response was recognized for the alloys. When the alloy containing 7% Y showed the most remarkable age hardening response at aging temperature of 250 degrees C.

Elastic anisotropy of OsB2 and RuB2 from first-principles study

The elastic anisotropy of the potential low compressible and hard materials OsB2 and RuB2 were studied by first-principles investigation within density functional theory. The structure, elastic constants, bulk modulus, shear modulus, Poisson's ratio and Debye temperature have been calculated within both local density approximation (LDA) and generalized gradient approximation (GGA). The results indicated that the calculated bulk modulus and shear modulus were in good agreement with the experimental and previous theoretical studies.

Thermal and mechanical properties of poly(butylene terephthalate)/epoxy blends

In this study, melt blends of poly(butylene terephthalate) (PBT) with epoxy resin were characterized by dynamic mechanical analysis, differential scanning calorimetry, tensile testing, Fourier transform infrared spectroscopy, and wide-angle X-ray diffraction. The results indicate that the presence of epoxy resin influenced either the mechanical properties of the PBT/epoxy blends or the crystallization of PBT. The epoxy resin was completely miscible with the PBT matrix. This was beneficial to the improvement of the impact performance of the PBT/epoxy blends.

Structure and mechanical properties of extruded Mg-Gd based alloy sheet

The Mg-8Gd-2Y-1Nd-0.3Zn-0.6Zr (wt.%) alloy sheet was prepared by hot extrusion technique, and the structure and mechanical properties of the extruded alloy were investigated. The results show that the alloy in different states is mainly composed of alpha-Mg solid solution and secondary phases of Mg5RE and Mg24RE5 (RE = Gd, Y and Nd). At aging temperatures from 200 degrees C to 300 degrees C the alloy exhibits obvious age-hardening response. Great improvement of mechanical properties is observed in the peak-aged state alloy (aged at 200 degrees C for 60 h), the ultimate tensile strength (sigma(b)), tensile yield strength (sigma(0.2)) and elongation (epsilon) are 376 MPa, 270 MPa and 14.2% at room temperature (RT), and 206 MPa. 153 MPa and 25.4% at 300 degrees C, respectively, the alloy exhibits high thermal stability.

Microstructure and mechanical properties of Mg-4Al-4Nd-0.5Zn-0.3Mn alloy

Mg-4Al-4Nd-0.5Zn-0.3Mn alloy was prepared by metal mould casting method. Microstructure, aging behavior, mechanical properties and fracture morphology of the alloy were investigated. The results showed that alpha-Mg, Al-11 Nd-3, Al2Nd and Mg-32(Al,Zn)(49) phases were the main phases of the as-cast alloy. And the long rod-like Al-11 Nd-3 phase was decomposed to granular Al2Nd through T6 heat treatment. The tensile strength was also enhanced by T6 treatment. The yield strength was increased by 17% and 21% at RT and 150 degrees C, respectively. It was mainly because that the precipitates were refined through T6 treatment and this became more benefit to hinder dislocations slipping.

The microstructures and mechanical properties of cast Mg-Zn-Al-RE alloys

The microstructures and mechanical properties of cast Mg-Zn-Al-RE alloys with 4 wt.% RE and variable Zn and At contents were investigated. The results show that the alloys mainly consist of alpha-Mg, Al2REZn2, Al4RE and tau-Mg-32(Al,Zn)(49) phases. and a little amount of the beta-Mg17Al12 phase will also be formed with certain Zn and At contents. When increasing the Zn or At content, the distribution of the Al2REZn2 and Al4RE phases will be changed from cluster to dispersed, and the content of tau-Mg-32(Al,Zn)(49) phase increased gradually. The distribution of the Al2REZn2 and Al4RE phases, and the content of beta- or tau-phase are critical to the mechanical properties of Mg-Zn-Al-RE alloys.

Microstructure and mechanical properties of high performance Mg-Gd based alloys

The Mg-12Gd-4Y-2Nd-0.3Zn-0.6Zr (wt.%) alloy was prepared by casting technology, and the structure, age hardening behavior and mechanical properties of the alloy have been investigated. The results demonstrated that the alloy was composed of alpha-Mg matrix, a lot of dispersed Mg24RE5 (RE = Gd/Y/Nd) and Mg5RE precipitates in the as-cast and the T6 state alloys. The alloy exhibited remarkable age hardening response and excellent mechanical properties from room temperature (RT) to 300 degrees C by optimum solid solution and aging conditions. The ultimate tensile strength.