A.Z. Lorbiecka¹, R.Vertnik², H.Gjerkeš¹, G. Manojlovič², B.Senčič², J. Cesar², B.Šarler^1,3

CMC-Computers, Materials & Continua, Vol.8, No.3, pp. 195-208, 2008, DOI:10.3970/cmc.2008.008.195

Abstract A numerical model is developed for the simulation of solidification grain structure formation (equiaxed to columnar and columnar to equiaxed transitions) during the continuous casting process of steel billets. The cellular automata microstructure model is combined with the macroscopic heat transfer model. The cellular automata method is based on the Nastac's definition of neighborhood, Gaussian nucleation rule, and KGT growth model. The heat transfer model is solved by the meshless technique by using local collocation with radial basis functions. The microscopic model parameters have been adjusted with respect to the experimental data for steel 51CrMoV4. More >

Yan Zhang¹, Shengping Shen¹

CMC-Computers, Materials & Continua, Vol.8, No.1, pp. 17-22, 2008, DOI:10.3970/cmc.2008.008.017

Abstract In this paper, an existed model for adsorption-induced surface stress is modified with physical clarity, based on the equilibrium of force. In the proposed multiscale model, a four-atom system is used, instead of the existed three-atom system which did not consider the force equilibrium. By analyzing the force state of an atom, the thickness of the first layer atoms can be determined. Thus, the proposed model does not need to determine the layer-thickness by experiments or artificially. The results obtained from the proposed model agree very well with the experimental data. This paper is helpful More >

K.G. Wang¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.3, No.1, pp. 21-28, 2007, DOI:10.3970/icces.2007.003.021

Abstract A framework of applications of multiscale modeling to property prediction of advanced materials will be briefly presented. A methodology will be shown to link micro-scale to the continuum scale, integrating micro-scale modeling of microstructure with the large Thermo-Calc© database. This paradigm is successfully applied to the case of Fe-12Ni-6Mn maraging steel. We predict the mechanical properties of the maraging steel such as hardness. We found that our predictions in hardness is in agreement with experimental data. More >

S.P. Xiao¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.3, No.1, pp. 15-20, 2007, DOI:10.3970/icces.2007.003.015

Abstract A bridging domain method for coupling continuum models with molecular models is described. In this method, the continuum and molecular domains are overlapped in a bridging subdomain, where the Hamiltonian is taken to be a linear combination of the continuum and molecular Hamiltonians. We enforce the compatibility in the bridging domain by Lagrange multipliers or by the augmented Lagrangian method. An explicit algorithm for dynamic solutions is developed. In this paper, the bridging domain multiscale method is employed to study nanotube-based composites. More >

Jin Ma, Yang Liu, Hongbing Lu, Ranga Komanduri¹

CMES-Computer Modeling in Engineering & Sciences, Vol.16, No.1, pp. 41-56, 2006, DOI:10.3970/cmes.2006.016.041

Abstract A multiscale simulation technique coupling three scales, namely, the molecular dynamics (MD) at the atomistic scale, the discrete dislocations at the meso scale and the generalized interpolation material point (GIMP) method at the continuum scale is presented. Discrete dislocations are first coupled with GIMP using the principle of superposition (van der Giessen and Needleman (1995)). A detection band seeded in the MD region is used to pass the dislocations to and from the MD simulations (Shilkrot, Miller and Curtin (2004)). A common domain decomposition scheme for each of the three scales was implemented for parallel More >

J. Ma², H. Lu², B. Wang², R. Hornung³, A. Wissink³, R. Komanduri^2,*

CMES-Computer Modeling in Engineering & Sciences, Vol.14, No.2, pp. 101-118, 2006, DOI:10.3970/cmes.2006.014.101

Abstract A new method for multiscale simulation bridging two scales, namely, the continuum scale using the generalized interpolation material point (GIMP) method and the atomistic scale using the molecular dynamics (MD), is presented and verified in 2D. The atomistic strain from the molecular dynamics simulation is determined through interpolation of the displacement field into an Eulerian background grid using the same generalized interpolation functions as that in the GIMP method. The atomistic strain is consistent with that determined from the virial theorem for interior points but provides more accurate values at the boundary of the MD… More >

H.K. Mebatsion¹, P. Verboven¹, Q. T. Ho¹, F. Mendoza¹, B. E. Verlinden², T. A. Nguyen¹, B. M. Nicolaï^1,2

CMES-Computer Modeling in Engineering & Sciences, Vol.14, No.1, pp. 1-14, 2006, DOI:10.3970/cmes.2006.014.001

Abstract Modeling plant microstructure is of great interest to food engineers to study and explain material properties related to mass transfer and mechanical deformation. In this paper, a novel ellipse tessellation algorithm to generate a 2D geometrical model of apple tissue is presented. Ellipses were used to quantify the orientation and aspect ratio of cells on a microscopic image. The cell areas and centroids of each cell were also determined by means of a numerical procedure. These characteristic quantities were then described by means of probability density functions. The model tissue geometry was generated from the… More >

T. Hasebe¹

CMES-Computer Modeling in Engineering & Sciences, Vol.11, No.3, pp. 145-156, 2006, DOI:10.3970/cmes.2006.011.145

Abstract This paper presents recent achievements in field theoretical approach toward substantial linkage among key hieratical scales dominating polycrystalline plasticity of metals and alloys. Major ingredients of the theory are briefly shown first, which is followed by several overwhelming results and some implications including key factors for dislocation cell structure evolution, key features of polycrystalline plasticity and their rational modeling in crystal plasticity-based constitutive equation. More >

Jong Youn Park¹, Young-Sam Cho², Sung Youb Kim¹, Sukky Jun³, Seyoung Im¹

CMES-Computer Modeling in Engineering & Sciences, Vol.11, No.2, pp. 61-72, 2006, DOI:10.3970/cmes.2006.011.061

Abstract We present a coarse-graining computation for deformations of CNTs (carbon nanotubes) via QC (quasicontinuum), particularly targeting analysis of multi-walled carbon nanotubes. Higher order triangular elements are utilized for proper interpolation of atom positions of the CNT on the basis of QC approach. The computing scheme enables one to differentiate between the fully atomistic zone and the coarse-grained zone in the framework of the multiscale computing. Several numerical examples demonstrate the effectiveness and accuracy of the present methodology. More >

Dongsheng Li^1,2, Ghazal Saheli¹, Moe Khaleel², Hamid Garmestani¹

CMC-Computers, Materials & Continua, Vol.4, No.1, pp. 31-42, 2006, DOI:10.3970/cmc.2006.004.031

Abstract A multiscale model based on statistical continuum mechanics is proposed to predict the mechanical and electrical properties of heterogeneous porous media. This model is applied within the framework of microstructure sensitive design (MSD) to guide the design of the microstructure in porous lanthanum strontium manganite (LSM) fuel cell electrode. To satisfy the property requirement and compatibility, porosity and its distribution can be adjusted under the guidance of MSD to achieve optimized microstructure. More >