Journal of Computer-aided Materials Design

Papers

Papers 308

1 page of 31 pages (308 results)

#1Jitesh H. Panchal (Georgia Institute of Technology)H-Index: 18

#2Hae-Jin Choi (NTU: Nanyang Technological University)H-Index: 16

Last. Farrokh Mistree (Georgia Institute of Technology)H-Index: 41

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The concurrent design of materials and products provides designers with flexibility to achieve design objectives that were not previously accessible. However, the improved flexibility comes at a cost of increased complexity of the design process chains and the materials simulation models used for executing the design chains. Efforts to reduce the complexity generally result in increased uncertainty. We contend that a systems based approach is essential for managing both the complexity and the un...

#1Burkhard Dünweg (MPG: Max Planck Society)H-Index: 33

A method for simulating the dynamics of polymer–solvent systems is described. The fluid is simulated via lattice Boltzmann and the polymer chains via Molecular Dynamics. The two parts are coupled by a simple dissipative point–particle force, and the system is driven by Langevin stochastic forces added to both the fluid and the polymers. This method is applied to a semidilute system of chains of length N = 1000. We observe the crossover from Zimm dynamics at short length and time scales to Rouse ...

#1Javier Gil Sevillano (University of Navarra)H-Index: 10

#2D. Gonzalez (University of Navarra)H-Index: 5

Last. José M. Martínez-Esnaola (University of Navarra)H-Index: 17

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The roughness of the crack front of an interfacial crack propagating along a weak plane in a heterogeneous disordered medium has been repeatedly studied both experimentally and numerically. For an interfacial toughness varying randomly on the interface, the front is self-affine. Quite often, however, the calculated roughness exponent differs from the experimental estimate. Several theoretical models have been employed up to now in the numerical simulations (elastic line depinning, random fuse an...

#1Phani K. V. V. Nukala (ORNL: Oak Ridge National Laboratory)H-Index: 17

#2Srđan Šimunović (ORNL: Oak Ridge National Laboratory)H-Index: 5

Last. Mikko J. Alava (TKK: Helsinki University of Technology)H-Index: 34

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The paper presents the state-of-the-art algorithmic developments for simulating the fracture of disordered quasi-brittle materials using discrete lattice systems. Large scale simulations are often required to obtain accurate scaling laws; however, due to computational complexity, the simulations using the traditional algorithms were limited to small system sizes. In our earlier work, we have developed two algorithms: a multiple sparse Cholesky downdating scheme for simulating 2D random fuse mode...

#1Sergei L. Dudarev (Imperial College London)H-Index: 48

#2Peter M. Derlet (Paul Scherrer Institute)H-Index: 46

Evidence for the significant part played by magnetism in the picture of interatomic interactions in iron and iron-based alloys has recently emerged from density functional studies of the structure of radiation induced defects. In this paper we examine the range of validity of the currently available model interatomic potentials for magnetic iron, investigate the effect of electron-electron interaction on the strength of chemical bonding between atoms, follow the link between the multi-band Hubba...

#1Christian Santangelo (UMass: University of Massachusetts Amherst)H-Index: 26

#2Oded Farago (BGU: Ben-Gurion University of the Negev)H-Index: 19

The free energy of inserting a protein into a membrane is determined by considering the variation in the spectrum of thermal fluctuations in response to the presence of a rigid inclusion. Both numerically and through a simple analytical approximation, we find that the primary effect of fluctuations is to reduce the effective surface tension, hampering the insertion at low surface tension. Our results, which should also be relevant for membrane pores, suggest (in contrast to classical nucleation ...

#1Tomohiro Takaki (Kyoto Institute of Technology)H-Index: 28

#2Akinori Yamanaka (Kobe University)H-Index: 16

Last. Yoshihiro Tomita (Kobe University)H-Index: 33

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A numerical model and computational procedure for static recrystallization are developed using a phase-field method coupled with crystal-plasticity theory. In this model, first, the microstructure and dislocation density during the deformation process of a polycrystalline metal are simulated using a finite element method based on strain-gradient crystal-plasticity theory. Second, the calculated data are mapped onto the regular grids used in the phase-field simulation. The stored energy is calcul...

#1S. M. Hafez Haghighat (EAEC: European Atomic Energy Community)H-Index: 1

#2R. Schaeublin (EAEC: European Atomic Energy Community)H-Index: 1

One of the most important problems in the ﬁeld of nuclear industry is the relationship between irradiation-induced damage and the resulting induced mechanical response of the target metal and in particular ferritic base steels. In this work molecular dynamics simulation is used to simulate the nanoscale interaction between a moving dislocation and a defect, such as a cavity, as void or He bubble. The stress–strain curves are obtained under imposed strain rate condition using the atomic potential...

#1C. J. Ortiz (University of Alicante)H-Index: 1

#2M. J. Caturla (University of Alicante)H-Index: 1

The thermal evolution of defects produced by ion irradiation is studied by kinetic Monte Carlo and Rate Theory approaches. An isochronal annealing is simulated to evidence the different thermally activated mechanisms that govern defect evolution. KMC simulations show that in the case of ion irradiation, additional recovery peaks should be expected, in comparison to electron irradiation conditions. A comparison between kMC and RT results indicates that some of these peaks are due to spatially – c...

#1Peter R. Barry (UF: University of Florida)H-Index: 7

#2Inkook Jang (UF: University of Florida)H-Index: 9

Last. Simon R. Phillpot (UF: University of Florida)H-Index: 63

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We report the results of molecular-dynamics simulations of friction at polytetrafluoroethylene (PTFE) interfaces and show that the calculated tribological properties are robust against significant changes in the sliding speed and the morphology of the polymer.

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