Materials Structure & Micromechanics of Fracture VI

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Authors: T. Káňa, Mojmír Šob, V. Vitek
Abstract: We suggest and investigate three possible displacive transformation paths between the ideal C11b, C40 and C54 structures in MoSi2, VSi2 and TiSi2 by calculating ab initio total energies along these paths. An estimate of transition temperatures based on the calculated energy barriers leads to values comparable with the melting temperatures of the disilicides studied. This confirms their high temperature stability and indicates that if a phase transformation between C11b, C40 and C54 structures of the disilicides takes place, then its prevailing mechanism should be diffusional rather than martensitic like. During the transformations studied, atoms come as close together as, for example, in configurations with interstitials. Hence, the present ab initio results can also help in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, in particular of the repulsion at short separations of atoms.
Authors: Andriy Ostapovets, Václav Paidar
Abstract: The structures of {121} twin boundary in orthorhombic 2H martensite are modeled using Finnis-Sinclair type many-body interatomic potentials. The boundary corresponds to type-I twinning in 2H martensite of Cu-Al-Ni, Cu-Zn-Al and Au-Cd alloys. Three possible configurations of the {121} boundary are found. The structure with the lowest energy possesses a non-corrugated central {121} plane.
Authors: Alena Uhnáková, Anna Machová, Petr Hora
Abstract: We present new results of molecular dynamic (MD) simulations in 3D bcc iron crystals with embedded central through crack (001)[110] of Griffith type loaded in mode I. Two different sample geometries of the same crystallographic orientation were tested with negative and positive values of the T-stress, which change the ductile-brittle behavior along the crack front in 3D. This phenomenon is explained in the framework of stress analysis, both on the continuum and atomistic level.
Authors: Miroslav Černý, Jaroslav Pokluda
Abstract: Ab initio calculations of elastic moduli and theoretical tensile strength of composite lamina having continuous nano-fibre reinforcements are performed using pseudopotential approach within density functional theory. Results for molybdenum or tungsten nano-fibres in vanadium or niobium matrices, presented as case studies, reveal that the theoretical strength approaches the value corresponding to the strength of the reinforcement already at about 60-80% atomic concentration of reinforcing fibres in the composite.
Authors: Roman Gröger, Turab Lookman
Abstract: The continuum theory of dislocations, as developed predominantly by Kröner and Kosevich, views each dislocation as a source of incompatibility of strains. We show that this concept can be employed efficiently in the Landau free energy functional to develop a mean-field mesoscopic model of materials with dislocations. The order parameters that represent the distortion of the parent phase (often of cubic symmetry) are written in terms of elastic strains which are themselves coupled by incompatibility constraints. Since the “strength” of the incompatibility depends on the local density of dislocations, the presence of dislocations affects the evolution of the microstructure and vice versa. An advantage of this formulation is that long range anisotropic interactions between dislocations appear naturally in the formulation of the free energy. Owing to the distortion of the crystal structure around dislocations, their presence in multiphase materials causes heterogeneous nucleation of the product phase and thus also shifts of the transformation temperature. This novel field-theoretical approach is very convenient as it allows to bridge the gap in studying the behavior of materials at the length and time scales that are not attainable by atomistic or macroscopic models.
Authors: P. Šesták, Miroslav Černý, Jaroslav Pokluda
Abstract: According to experimental findings, the martensite structure of NiTi is monoclinic (B19'). However, previous first principles calculations have shown that, after a full optimization of the lattice, the ideal martensite structure relaxed into orthorhombic B33 structure. Present calculations reveal that a presence of twins in a real martensite can stabilize the B19' structure.
Authors: Jiří Buršík
Abstract: Two-phase microstructure of ordered cube-shaped precipitates in the disordered matrix is characteristic of Ni-base superalloys. This microstructure degrades under the applied stress: depending on the stress direction, lattice misfit and elastic parameters of both constituent phases, the precipitates coalesce and change their overall shape. Various atomic configurations were modeled in this work representing various morphologies of precipitates developed under applied stress. A model Ni-base alloy containing six alloying elements typical of advanced Ni-based superalloys was used. Generated configurations were further subject to study of elastic parameters by means of computer straining experiments. Relaxation of atomic positions in the strained crystal blocks was implemented using molecular dynamics calculations with phenomenological Lennard-Jones pair potentials and interactions involving three coordination spheres. Changes of elastic parameters due to varying precipitates morphology are discussed.
Authors: J. Guénolé, Julien Godet, Sandrine Brochard
Abstract: We have performed molecular dynamics simulations on silicon nanowires (Si-NW) with [001] axis and square section. The forces are modeled by well-tested semi-empirical potentials. First we investigated the edge reconstruction of Si nanowires. Then, we studied the behavior of the NW when submitted to compression stresses along its axis. At low temperature (300K), we observed the formation of dislocation loops with a Burgers vector 1/2 [10-1]. These dislocations slip in the unexpected {101} planes having the largest Schmid factor.
Authors: Peter Tatarko, Zdeněk Chlup, Ján Dusza
Abstract: Influence of rare-earth oxide additives on the strength, fracture toughness and tribological behaviour of hot-pressed Si3N4 and Si3N4/SiC micro/nano-composites has been investigated. Four-point bending mode and ball on disc methods have been used for strength and wear tests and Single-Edge V-Notched Beam, Chevron Notched Beam, Indentation Strength and Indentation Fracture techniques for fracture toughness measurement. Fractography has been used to characterize strength limiting defects, fracture micromechanisms and damage mechanisms during the wear test. The strength values were strongly influenced by the present processing flaws. Wear behavior is significantly influenced by the chemical composition and by the microstructure of the materials.
Authors: Yasushi Kamimura, Keiichi Edagawa, Shin Takeuchi
Abstract: Peierls stresses P of a variety of pure crystals, bcc metals, NaCl type crystals, elemental and compound tetrahedrally coordinated crystals, intermetallic compounds and ceramic crystals, have been estimated from the critical resolved shear stress (c) vs. temperature curves. For high P crystals where CRSS data are available only at high temperatures, P has been estimated from the critical temperature T0 at which steep temperature dependence of c vanishes: T0 is related to the kink-pair formation energy which is a function of P, material parameters and dislocation character controlling the deformation. The estimated p/G values are semi-log plotted against h/b value, where G is the shear modulus, h the slip plane spacing and b the Burgers vector. Two facts should be noted. First, P/G values for a group of crystals with the same crystal structure are within a range of a factor of 10. Second, most of the data points lie in between the classical Peierls-Nabarro relation and the Huntington’s modified relation. These facts indicates that Peierls stress is primarily determined by the crystal structure.

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