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MODELING
Introduction
• Traditional way of material optimization would be
• Come up with a structure and composition based on known theories
• Prepare lot of specimens
• Physical testing
• Advances in computational mechanics have paved way for doing all these in a virtual
environment – A virtual Lab
• behavior of materials at the macroscopic scale, is determined by the microscopic
interactions between atoms, mesoscopic phenomenon of dislocation dynamics etc
• Multiscale modeling aims to solve problems at the engineering (macro) scale while considering
the complexity of the microstructure
• Generally, two scales are considered in multiscale modelling:
• small scale, which is designed to capture the mechanical phenomena at the atomistic, molecular or
molecular cluster level
• large scale which is connected to continuous description
• well-established numerical methods have been developed over the years to handle the relevant
phenomena
• In addition a coupling is required between these scales
Length Scales
• The nanoscopic (or atomic) scale (∼10−9 m),where
phenomena related to the behavior of electrons become
significant. At this scale, the interaction between particles
(electrons, atoms, etc.) is directly dictated by their
quantum-mechanical state.
• The microscopic scale (∼10−6 m), where phenomena
related to the behavior of atoms are considered. The
interaction between atoms is governed by empirical inter-
atomic potentials, which are generally derived from
Quantum Mechanical computations. The classic Newtonian
mechanics is used to compute the atoms displacements
and rotations.
• The mesoscopic scale (∼10−4 m), where phenomena
related to lattice defects are considered. At this scale,the
atomic degrees of freedom are not explicitly treated, and
only larger-scale entities (clusters of atoms, clusters of
molecules, etc.) are considered. The interaction between
particles are also described by the classic Newtonian
mechanics.
• The macroscopic scale (∼10−2 m), where macroscopic
phenomena which can be described by Continuum
Mechanics are considered. At this scale, the studied
physical systems are regarded as continua, whose the
behavior is described by constitutive laws.
Discrete
Methods
Quantum Molecular
Lattice Models
Monte Carlo Mechanics
Quantum Molecular
Particle Models
Chemistry Dynamics
Density-
Functional Monte Carlo Hybrid Models
Theory
Decomposition of the global domainΩG into two subdo- mainsΩD andΩC,modeled respectively by the
discrete model and the continuum model, with a bridging region ΩB, ug and tg are respectively the
given (prescribed) displacement and traction
Closure
• General notion is that MMCs have lesser ductility than
parent material
• Also MMCs have higher strength than parent material
• Both these properties have a very strong relationship to
particle type, size, volume fraction etc.
• Toughness or energy absorbing characteristics of a
material is a function of both strength and ductility
• Using the tools of Molecular dynamics and multiscale
modelling