Computer modelling and simulation in materials science
نویسندگان
چکیده
منابع مشابه
Modelling and Simulation in Materials Science and Engineering
A constitutive model is developed for the elastic response of an anionic polyelectrolyte gel under swelling in water with an arbitrary pH and an arbitrary molar fraction of dissolved monovalent salt. A gel is treated as a three-phase medium consisting of a solid phase (polymer network), solvent (water), and solute (mobile ions). Transport of solvent and solute is thought of as their diffusion t...
متن کاملModelling and Simulation in Materials Science and Engineering
The extended and generalized finite element methods are reviewed with an emphasis on their applications to problems in material science: (1) fracture, (2) dislocations, (3) grain boundaries and (4) phases interfaces. These methods facilitate the modeling of complicated geometries and the evolution of such geometries, particularly when combined with level set methods, as for example in the simul...
متن کاملModelling and Simulation in Materials Science and Engineering
Density functional theory (DFT) methods for calculating the quantum mechanical ground states of condensed matter systems are now a common and significant component of materials research. The growing importance of DFT reflects the development of sufficiently accurate functionals, efficient algorithms and continuing improvements in computing capabilities. As the materials problems to which DFT is...
متن کاملModelling and Simulation in Materials Science and Engineering
First-principles studies on the intrinsic mechanical properties of various materials and systems through ab initio tensile and shear testing simulations based on density-functional theory are reviewed. For various materials, ideal tensile and shear strength and features of the deformation of bulk crystals without any defects have been examined, and the relation with the bonding nature has been ...
متن کاملModelling and Simulation in Materials Science and Engineering
In this work we propose a new force field for modelling of adsorption of CO2, N2, O2 and Ar in all silica and Na+ exchanged Si–Al zeolites. The force field has a standard molecular-mechanical functional form with electrostatic and Lennard-Jones interactions satisfying Lorentz–Berthelot mixing rules and thus has a potential for further extension in terms of new molecular types. The parameters fo...
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ژورنال
عنوان ژورنال: Bulletin of Materials Science
سال: 1999
ISSN: 0250-4707,0973-7669
DOI: 10.1007/bf02745541