Numerical Modelling in Science and Engineering
نویسندگان
چکیده
منابع مشابه
Modelling and Simulation in Materials Science and Engineering
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the method and describe the main features of the code. Particular emphasis is placed on the features added since the initial release: interactions represented by an...
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: Journal of Applied Mechanics
سال: 1988
ISSN: 0021-8936,1528-9036
DOI: 10.1115/1.3173760