Brian Laird is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to investigate the theory of solid-liquid interfaces. Molecular dynamics simulations of solid-liquid interfaces will be performed for a variety of materials using both idealized and realistic models. Existing density-functional theories will be evaluated in light of the simulation results and modified in order to correct observed deficiencies in an attempt to extend the level of theory to materials displaying long range intermolecular interactions and multi-component systems. The long term objective of the research project is to understand, at a microscopic level, the solid-liquid interface of a variety of materials, primarily mixtures (alloys), and molecular systems with orientationally dependent interactions. Most crystals of current technological interest, such as semiconductors, metals and alloys, are grown from the melt, and information on the microscopic structure, dynamics and thermodynamics of such interfaces is of fundamental importance in studies of crystal growth and homogeneous nucleation. A better molecular level understanding of the solid-liquid interface in such systems could help to produce better defect-free single crystals of such technologically important materials.

Agency
National Science Foundation (NSF)
Institute
Division of Chemistry (CHE)
Application #
9502811
Program Officer
Celeste M. Rohlfing
Project Start
Project End
Budget Start
1995-04-15
Budget End
1999-09-30
Support Year
Fiscal Year
1995
Total Cost
$208,500
Indirect Cost
Name
University of Kansas Main Campus
Department
Type
DUNS #
City
Lawrence
State
KS
Country
United States
Zip Code
66045