Showing papers in "Computational Materials Science in 1996"

TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.

TL;DR: In this article, a review of recent advances in modeling of elastic composites and polycrystals by spring networks is presented, and applications to progressive breakdown in elastic-brittle matrix-inclusion composites, and aluminum sheets are discussed.

TL;DR: In this article, a biomimetic example is studied, i.e., the fracture behavior of the conch shell (Strombus Gigas ). And the authors focus on multiple cracking which occurs in the macroscopic layer on the tensile side of 4-point bend specimens with the crossed-lamellar microstructure.

TL;DR: In this article, a general modeling for the acceleration process of abrasive particles in a high pressure water jet is presented, which consists of the analytical resolution of the differential and non-linear equation of particle motion within a high speed waterjet flowing in a mixing nozzle (mixing tube).

TL;DR: In this paper, an artificial neural network has been used to postulate the macromechanical behaviour of SiC (matrix)/SiC (fibre) composite.

TL;DR: In this paper, the authors describe the initiation behavior of a controlled rolled structural steel FeE 460 quantitatively, experimental investigations and micromechanical modelling were conducted The tests were carried out at room temperature with axisymmetric notched tensile specimens under proportional loading.

TL;DR: In this paper, an approach to systematize the atmospheric plasma spraying process in order to create a basis for numerically modelling the plasma dynamics and the coating formation mechanisms is presented.

TL;DR: In this article, the authors present a finite element model of the heat transfer processes that occur in plasterboard that is exposed to fire, incorporating the concept of dehydration fronts that progress from the heated side of a sheet of plasterboard to the unheated side.

TL;DR: In this article, semi-empirical quantum simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals.

TL;DR: In this paper, local criteria of damage initiation were introduced in a micro-mechanical model to reproduce these phenomena and predict the material behavior, based on the stiffness prediction by the Mori and Tanaka approach.

TL;DR: In this paper, the composite limit flow stress for transverse loading of metal matrix composites reinforced with aligned continuous fibers is investigated by recently developed embedded cell models in conjunction with the finite element method.

TL;DR: In this paper, a tensorial generalization of the uniaxial differential equations is derived by a projection method, which gives a general three-dimensional model obeying the crystal symmetries.

TL;DR: In this paper, the effect of microstructural disorder on current flow through a network of grains whose boundaries are described by nonlinear electrical characteristics was investigated by computing the current flow.

TL;DR: In this article, a finite element model for the Single Fibre Pull Out Specimen with realistic test dimensions is introduced, which allows treatment of interface debonding as a mixed mode fracture mechanics process.

TL;DR: In this article, the shape memory alloys (SMA) reorientation of crystallographic variants upon stressing takes place in a temperature regime lower than the martensite finish temperature Mf, a process referred as variant coalescence (VC).

TL;DR: In this article, the authors present the unified formulation of the "microstructure dependent model" in order to model the thermo-mechanical behavior of the single crystal superalloy CMSX-4.

TL;DR: In this paper, a computer program is developed to simulate the changes of residual macro stress during plasma nitriding as a function of time and distance from the material surface, based on a model which considers the superposition of the several contributions to stress.

TL;DR: In this paper, a coupled modeling of various phenomena which characterize the solidification of castings is presented, where thermal and mechanical calculations are linked by taking into account local and transient heat transfer coefficients at the casting mould interface dependent on the contact pressure or the air gap width.

TL;DR: In this paper, the effects of varying triaxiality and strain rate on the critical void volume fraction were investigated in the Gurson-Tveergard-Needleman model.

TL;DR: In this article, a new general theory based on the concept of "morphologically representative pattern" has been developed for the homogenization of heterogeneous elastic materials, which is able to yield in the same framework the classical Voigt/Reuss and Hashin-Shtrikman bounds, the classical and so-called three-phase self-consistent estimates as well as the classical unit cell models.

TL;DR: In this article, three-dimensional finite element simulations on the base of cell models and micromechanics have been made in order to predict effective elastic moduli and elastoplastic stress-strain behavior of particulate-reinforced metal-matrix composites.

TL;DR: In this paper, a one-dimensional anisotropic cure simulation analysis is coupled with an incremental laminated plate theory model to monitor the evolution of stresses, strains and mechanical properties during the autoclave curing process.

TL;DR: In this paper, the basic features of the theoretical approaches and their advantages and shortcomings in the context of surface diffusion and growth simulations for semiconductors are reviewed and discussed in detail.

TL;DR: In this paper, the yield strength of wire drawn in-situ composites consisting of a face centered cubic (fcc) metal matrix (Cu) and 5-30 mass% of a body centered cubic transition metal (Nb) is modelled by using a modified linear rule of mixtures (MROM).

TL;DR: In this article, the displacement discontinuity method was used to estimate the effective moduli of brittle materials weakened by micro-cracks, and the results showed good agreement with the classical noninteracting cracks approximation.

TL;DR: In this paper, a description of orthotropic plasticity using a polar-coordinate representation of the yield surface in principal stress space has been developed, which has been implemented both in specific programs for hydrostatic bulging of a cylindrical diaphragm and for deep-drawing of a cylinder cup, and in the ABAQUS FEM code by means of UMAX subroutine.

TL;DR: In this article, a numerical model is presented which aims to simulate occurrence and evolution of local damage, and different failure criteria are proposed and incorporated into the finite element (FE) code CRACKAN.

TL;DR: In this article, a multiple scale finite element model (VCFEM-HOMO) was developed for elastic-plastic analysis of heterogeneous (porous and composite) materials by combining asymptotic homogenization theory with the Voronoi cell finite element models.

TL;DR: The Laguerre tessellation can be used for describing polycrystalline structures with approximately convex grains as discussed by the authors, and this model can be applied to normal grain growth simulations as an alternatively approach to the lattice based Monte Carlo simulation.

TL;DR: In this article, the linear thermoelastic behavior of composites with coated inclusions is studied and the interactions between the reinforcements are deduced from a self-consistent scheme.