An atomistic study of grain boundary stability and crystal rearrangement using molecular dynamics techniques

The stability of grain boundaries (GBs) and the dynamic behavior of atoms in the boundary region are investigated from an atomistic standpoint. Symmetric and non-symmetric GBs are constructed using an fcc configuration, and the GB energy is calculated as a function of the misorientation angles using a Lennard-Jones-type interatomic potential. Several specific angles are revealed to exhibit cusp-shaped low values. The effect of atomic relaxation at the GB is then simulated, showing a decrease in the GB energy. Changes in the morphology of a grain embedded in a bulk single crystal are also simulated. Using both a square-grain and a circular-grain model, the following results are obtained. In models with small misorientation angles, the grain changes orientation and the GB vanishes. When the orientations are initially stable, no change in the grain is observed. However, in models with non-stable orientations, local stabilization occurs by a rearrangement of the atoms around the GB, and the shape of the grain is transformed. Finally, a similar simulation is carried out at a high temperature, and this reveals that grain contraction occurs even in models that are stable at a low temperature, and that the grain eventually disappears.     

Improved microcirculatory effect of D-allose on hepatic ischemia reperfusion following partial hepatectomy in cirrhotic rat liver

D-allose, one of the rare sugars produced from D-psicose, has been shown to be effective against reperfusion injury after ischemia and partial hepatectomy in cirrhotic rat liver by improving remnant liver blood flow and survival rates, and decreasing liver enzyme levels and liver tissue injury levels. These findings demand further study of the clinical implications of this sugar in view to the advancing fields of liver surgery and transplantation.     

Properties of Modified Lead Zirconate Titanate Ceramics Prepared at Low Temperature (800°C) by Hot Isostatic Pressing

High-density lead zirconate titanate (PZT) ceramics were fabricated for the first time at a temperature as low as 800°C via the hot isostatic pressing (HIP) of a PZT powder with a modified composition of 0.92Pb(Zr_0.53Ti_0.47)O₃—0.05BiFeO₃—0.03Ba(Cu_0.5W_0.5)O₃ that contained 0.5 mass% MnO₂. The resultant PZT ceramics exhibited a microstructure that was denser and finer than that of PZT sintered at 935°C, which is the lowest temperature for the densification of the same composition via normal sintering. The relevant dielectric and piezoelectric properties of the HIPed PZT ceramics were as follows: coefficient of electromechanical coupling ( K ₃₁), 31.8%; mechanical quality factor ( Q _m), 1364; piezoelectric constant ( d ₃₁), −73.7 × 10⁻¹² C/N; relative dielectric constant (ɛ₃₃^T/ɛ₀), 633; dielectric loss factor (tan δ), 0.5%; Curie temperature ( T _c), 285°C; and density (ρ), 8.06 g/cm³. In addition to these reasonably good piezoelectric properties, the HIPed PZT exhibited better mechanical properties—particularly, higher fracture strength—than the normally sintered PZT.