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

[Shirley Entzminger]

  A    R E M I N D E R...


 		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