Papers by Author: Tetsuo Mohri

Abstract: Continuous Displacement Cluster Variation Method is employed to study binary phase equilibria on the two dimensional square lattice with Lennard-Jones type pair potentials. It is confirmed that the transition temperature decreases significantly as compared with the one obtained by conventional Cluster Variation Method. This is ascribed to the distribution of atomic pairs in a wide range of atomic distance, which enables the system to attain the lower free energy. The spatial distribution of atomic species around a Bravais lattice point is visualized. Although the average position of an atom is centred at the Bravais lattice point, the maximum pair probability is not necessarily attained for the pairs located at the neighboring Bravais lattice points. In addition to the real space information, k-space information are calculated in the present study. Among them, the diffuse intensity spectra due to short range ordering and atomic displacement are discussed.

Abstract: We investigate the melting transition of the solids interacting through a simple pairwise potential using conventional and Wang-Landau Monte Carlo simulation. In the simulations, the atomic displacement is discretized for describing the atomic vibration and each atom is confined within its Voronoi polyhedron. The melting point can be uniquely determined by Wang-Landau approach while the temperature hysteresis inevitably appears in the conventional method. The obtained results show typical feature of first-order transition which is the discontinuous change in the internal energy. We discuss the relation between the limit of superheated state and intrinsic instability of the system through the comparison with two results.

Abstract: Cluster Variation Method (CVM) has been widely recognized as one of the most reliable theoretical tools to study phase equilibria in metallic alloy systems. The conventional CVM, however, does not allow atomic local displacements and, therefore, calculated results often encounter various inconveniences such as the overestimation of transition temperatures. Continuous Displacement Cluster Variation Method (CDCVM) was proposed to circumvent such deficiencies of the conventional CVM. Preliminary studies on an order-disorder phase diagram based on CDCVM indicate that the transition temperature is shifted downward reproducing experimental tendencies. In the present study, lattice thermal vibration effects are also incorporated through Morse potential. It is concluded that the local lattice distortion effects are quite effective to reduce the transition temperature.

Abstract: A commercial Mg alloy, AZ31B, has been used widely. In the texture of AZ31B sheet, each grain has its c-axis almost parallel to the sheet normal. Therefore, at the bending process of the sheet, basal slip system can not accommodate an in-plane plastic strain which is perpendicular to the c-axis of each grain. It is known that {10―,12} twin can be formed by applying an extension strain parallel to the c-axis, which is equivalent to the a-axis compression strain. So in the bending deformation of the AZ31B sheet with a texture microstructure, it is expected that {10―,12} twinning occurs. In this study, an in-situ bending test of AZ31B sheet with a texture was conducted under a confocal scanning laser microscope to observe twinning by applying compression stress along a direction almost perpendicular to the c-axis of grains. In addition, EBSD techniques were used for the analysis of crystal orientations. The process of twin development observed by the in-situ bending test can be summarized as follows; with the increase of the deformation strain, the total area of twins increases. However, it is noted that the growth of twins is apparent while the number of twins is almost constant during plastic bending deformmation. EBSD analysis suggested that twinning behavior obey Schmid’s law even in the polycrystal.

Abstract: In order to spheroidize -Nb5Si3 strengthening phase embedded in Nb matrix for attaining a good room temperature toughness of Nb-Si alloy, the authors have proposed a microstructure control technique by combining eutectic and eutectoid reactions. Nb3Si intermetallic compound formed during solidification is a key phase for the microstructure control, but its stability is very sensitive to the alloying elements. Nb3Si disappears by adding as small as 3 at% of W and Mo, while these elements are very effective for the solid solution strengthening of Nb phase. For a further alloy development, establishment of an alloy design concept based on the control of phase stability of Nb3Si is needed. Similarly to ferrous alloys such as stainless steels where Cr and Ni are added to control the stability of bcc phase and fcc phase, two alloying elements (one is a stabilizing element and the other is a destabilizing element for Nb3Si phase) are added to a Nb-Si binary master alloy and their microstructure is investigated using SEM. The stabilizing element Ta is found to enlarge the composition area where Nb3Si exists even with the destabilizing element Mo, and it is confirmed that the phase stability concept is useful for designing Nb-Si based alloys.

Abstract: Multi-scale simulation of ordering process from electronic, atomistic scales to microstructural scale was carried out by hybridizing Phase Field Method (PFM) and Cluster Variation Method (CVM). The hybrid model was applied to disorder-L10 ordering process in Fe-Pd system. Furthermore, computation of relaxation constants in the PFM was attempted based on Path Probability Method (PPM) which is the time evolution version of the CVM, within a linearized analysis of order-order relaxation process.

Abstract: The detailed behavior of the free energy of Cluster Variation Method in the vicinity of spinodal ordering transition is examined. The generalized phase diagram proposed in the previous study is modified and spinodal ordering transition is reinterpreted as a limiting case of the ideal glass transition.

Abstract: Phase Field Method is combined with the Cluster Variation Method within the square approximation, and the multiscale ordering behavior from atomistic to microstructural evolution process of ordered domains in the two dimensional square lattice is investigated. The transition temperature is determined at 1:1 stoichiometric composition and it is confirmed that the transition is of the second order. The growth process of the ordered domains is visualized and it is revealed that the sharp decrease of the free energy takes place during the process.

Abstract: Ni3Al-based alloys possess good oxidation resistance, moderate room and high temperature strength and ductility. Introduction of Cr-carbide particles through a solidification route is attempted to provide higher hardness and wear resistance. The mechanical and physical properties are measured at room temperature for several alloys with various carbon concentrations up to 2.0 wt.%. Hardness and wear resistance as well as compressive strength increase with increasing carbon concentration, while bend ductility decreases. Adhesion between carbides and matrix phase is good, and cracks propagate mainly through carbides. The crystallographic orientation relationships between constituent phases are also attempted using electron back-scattering diffraction (EBSD) technique. The thermal conductivity is found to be less sensitive to the alloy composition.

Abstract: First principles calculations have been applied in various fields in Materials Science. The authors have been attempting to reproduce a binary phase diagram by combining FLAPW electronic structure total energy calculations with Cluster Variation Method of statistical mechanics. Such a first principles calculation for static equilibrium has been quite successful for a series of Febased alloy systems. Recently, main attention is directed towards the extension of the first principles calculation to phase transformation dynamics by incorporating Phase Field Method. A series of preliminary calculations on disorder-L10 ordering in Fe-Pd and –Pt are satisfactory and the evolution process of Anti-Phase Boundaries was reproduced. In the present report, first-principles calculations of phase equilibria and phase transformation are briefly reviewed. Particular focuses are placed on coarse graining operation which authors developed and and time scaling as a remaining problem.