Showing papers in "Computational Materials Science in 2003"

TL;DR: MOLCAS as discussed by the authors is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase, which contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states.

TL;DR: XCrySDen is presented, a crystalline- and molecular-structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated.

TL;DR: A generalized synchronous transit method for locating transition state structures or first-order saddle points was proposed in this article, which is based on the established scheme of combining the linear or quadratic synchronized transit method with conjugate gradient refinements but generalized to deal with molecular and periodic systems in a seamless manner.

TL;DR: The linearized-augmented-plane-wave method is one of the most accurate methods for solving the density functional theory (DFT) problem as discussed by the authors. But it is computationally expensive.

TL;DR: In this article, the authors present state-of-the-art calculations of the electron transport through DTB coupled to Au(1.1) surfaces using their newly developed method T ran SIESTA.

TL;DR: Nucleation and magnetization reversal processes in permalloy nanodots are investigated with this micromagnetics package that combines different solvers for the micromagnetic equations.

TL;DR: In this article, the authors use a simplified homogenization polycrystal model to compute the local stress-strain fields that can be used to predict damage or crack initiation.

TL;DR: In this paper, an advanced computational method for transient heat conduction analysis in continuously nonhomogeneous functionally graded materials (FGM) is proposed based on the local boundary integral equations with moving least square approximation of the temperature and heat flux.

TL;DR: In this article, the effect of nanotube radius on the constitutive model of single wall carbon nanotubes was investigated, and a modified Cauchy-Born rule was adopted to incorporate the interatomic potential into the continuum analysis.

TL;DR: It is shown that the electronic wavefunction does not need to be fully optimized in the earlier stages of geometry optimization when using the partitioned rational function optimizer (P-RFO and L-BFGS).

TL;DR: In this paper, an approach to identify plastic deformation and failure properties of ductile materials based on the small punch test is described, which is used to determine the material response under loading.

TL;DR: In this article, the damage model proposed by Bonora [Eng.Mech. 58 (1997) 11] has been reformulated in order to account for compressive loading by introducing a new internal variable associated to damage.

TL;DR: Based on the experience with a variety of material models following macro-scale continuum mechanics approaches, an improved set of constitutive equations is proposed in this article to estimate the fatigue life of engineering components and structures with a high degree of accuracy.

TL;DR: In this paper, the authors presented a numerical technique to simulate the crash behavior of laminated safety glass via finite elements, including a shell element for glass and a membrane element for the hyperelastic PVB-interlayer.

TL;DR: In this paper, a finite element (FE) model was proposed to analyze the microstructural processes at the cutting tool-chip interface for both conventional and ultrasonically assisted machining.

TL;DR: In this article, models and software products have been developed for modelling, simulation and prediction of different correlations in materials science, including the correlation between processing parameters and properties in titanium alloys and γ-titanium aluminides.

TL;DR: In this article, the dependence relation between the macroscopic effective property and the microstructure of interpenetrating multiphase composites is investigated, and a micromechanical cell model is presented for estimating the effective elastic moduli of composites reinforced with either dispersed inclusions or interpenetting networks.

TL;DR: In this paper, the statistical strength of short fiber reinforced composites such as metal matrix composites (MMCs) and PMCs with different fiber volume fractions is investigated using combined cell models (CCM) and Weibull statistical approach.

TL;DR: The best way to develop a simulation tool for a new chemical process is to use an integrated simulation environment, which incorporates all necessary functionality and thus can reduce the cost of the development of a new model.

TL;DR: In this article, a detailed finite element analysis of the interdigitaded electrodes design for piezoelectric sheet actuators is presented, which allows to investigate the influence of various geometrical and material parameters on the deformation performance and failure hazards due to field concentrations.

TL;DR: In this paper, a constitutive model for orthotropic elastoplasticity at finite plastic strains is discussed and basic concepts of its numerical implementation are presented The essential features are the multiplicative decomposition of the deformation gradient in elastic and inelastic parts, the definition of a convex elastic domain in stress space and a representation of the constitutive equations related to the intermediate configuration The elastic free energy function and the yield function are formulated in an invariant setting by means of the introduction of structural tensors reflecting the privileged directions of the material

TL;DR: In this article, a bibliographical review of the finite element methods applied to the analysis and simulation of quenching and other heat treatment processes is given, with references to papers, conference proceedings and theses/dissertations on the subjects that were published between 1976 and 2001.

TL;DR: In this article, a mesomechanical modeling of porous polycrystalline ceramics subjected to different kinds of loading is presented and two different crack initiation mechanisms are proposed and analyzed for tension and compression.

TL;DR: A detailed discussion of the coding strategy is given, followed by a summary of the capabilities of the program, both in terms of simulation algorithms and models available, which are further illustrated by a review of recent applications of the code in several branches of computational materials science.

TL;DR: In this paper, a hypersingular time-domain traction boundary integral equation method (BIEM) is presented for transient dynamic crack analysis in a functionally graded material (FGM).

TL;DR: In this article, a non-local extension of existing Gurson-based modeling for isotropic ductile damage and attendant crack growth is presented, where the generalized effective damage parameter ν is introduced in order to delocalize the model damage process.

TL;DR: In this paper, a mechanical model to predict the tensile response of plain-woven fabric unit cell under in-plane uniaxial/biaxial loads is presented.

TL;DR: In this paper, a general purpose 4D Fokker-planck equation solver coupled with electromagnetic, chemistry and other models for self-consistent kinetic simulations of weakly ionized plasmas and semiconductor devices is presented.

TL;DR: In this paper, a simple beam model is used to analyze the behavior of foams in the range of small elastic deformations, and a homogenization procedure is proposed that allows for the determination of macroscopic quantities like stress and couple stress in terms of volumetrical averages.

TL;DR: In this article, a rear-axle flange is simulated numerically on the base of the finite element method, and the influence of interpass and holding times on grain size distributions in the end product is shown.