[Crib-list] Friday, Sept. 7, 2007 -- COMPUTATIONAL RESEARCH in BOSTON SEMINAR

[Shirley Entzminger]

 		COMPUTATIONAL RESEARCH in BOSTON SEMINAR


DATE:		FRIDAY, SEPTEMBER 7, 2007
TIME:		12:30 PM
LOCATION:	Building 32, Room 155 (Stata Center)

(Pizza and beverages will be provided at 12:15 PM outside Room 32-155.)


Topic:		KINETICS AND THERMODYNAMICS OF MATERIALS FROM
 		FIRST-PRINCIPLES MOLECULAR DYNAMICS

Speaker:	BRANDON WOOD (Massachusetts Institute of Technology)


ABSTRACT:

In recent years, advances in hardware technology and software methodology 
have prompted the emergence of new computational approaches, including 
first-principles molecular dynamics, as a unique new toolset for 
understanding properties of complex materials.  First-principles 
techniques rely on quantum-mechanical calculations and are truly 
predictive, requiring no experimental input.  This makes them ideally 
suited for probing atomistic behavior in a wide variety of chemical and 
physical environments.

In this talk, I will showcase some of the ways first-principles molecular 
dynamics can be used to illuminate the interplay between various kinetic 
processes and thermodynamic factors in solids.  By drawing examples from 
materials of current technological interest, I will explore how 
computational techniques can reach beyond experiments to unravel the 
complex pathways and mechanisms that underlie structural phase transitions 
and rapid diffusion of ionic species.  I will also demonstrate how 
molecular dynamics can be combined with various statistical approaches to 
offer information about the relevant timescales and kinetics of 
microscopic dynamical events.  Finally, I will discuss some novel ways in 
which thermodynamic information can be extracted from microscopic particle 
trajectories, and how such information can be used to reinterpret 
experimental data and understand macroscopic phenomena.

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Massachusetts Institute of Technology
Cambridge, MA  02139


http://www-math.mit.edu/crib
For information on CRiB, contact:
Patrick Dreher:  dreher at mit.edu
Alan Edelman:  edelman at math.mit.edu
Steven G. Johnson:  stevenj at math.mit.edu
Jeremy Kepner:  kepner at ll.mit.edu