Speaker: 杨志坚 教授,武汉大学 Inviter: 崔俊芝 院士 Title: Derivation of Continuum Models from Atomistic Models Time & Venue: 2013.4.10 10:00am Z301 Abstract: In this talk, I will introduce how to derive continuum models from atomistic ones. For static problems, I will discuss the Cauchy-Born rule and its generalizations. For dynamic problems, continuum mechanics quantities can be computed from molecular dynamics (MD) models based on the classical Irving-Kirkwood (IK) formalism. Practical implementations of IK formulas involve a spatial averaging using a smooth kernel function. The obtained results usually need to be further processed to reduce the fluctuation, e.g., by ensemble or time averaging. I will discuss the extension of the IK formalism to systematically incorporate both spatial and temporal averaging into the expression of continuum quantities.