MOLECULAR MODELING OF AL-FE2O3 NANOMATERIAL SYSTEM

One of the recent advances in materials science has
focused on developing materials that have two or
more crystalline systems mixed at the nanoscale.
Until now, the development and the analyses of such
materials have primarily been experimental.
In the current research, a framework based on
classical molecular dynamics (MD) is developed for
analyzing deformation mechanisms in nanostructural
materials consisting of more than one crystalline
system. The material system of focus is a
combination of fcc-Al and -Fe2O3. The framework
includes the development of an interatomic
potential, a scalable parallel MD code,
nanocrystalline composite structures, and
methodologies for the quasistatic and dynamic
strength analyses. The framework is applied to
analyze the nanoscale mechanical behavior of the
Al+Fe2O3 material system in two different settings.
First, quasistatic strength analyses of
nanocrystalline composites with average grain sizes
varying from 3.9 nm to 7.2 nm are performed. Second,
shock wave propagation analyses in single
crystalline Al, Fe2O3, and one of their interfaces
are carried out.

Autorentext

Vikas Tomar graduated with doctoral degree in Mechanical
Engineering from the Georgia Institute of Technology in
December, 2005. He has been working as an assistant professor of
the Aerospace and Mechanical Engineering Department at the
University of Notre Dame, IN. He will begin appointment at
Purdue University in Fall 2009.

Klappentext

One of the recent advances in materials science has
focused on developing materials that have two or
more crystalline systems mixed at the nanoscale.
Until now, the development and the analyses of such
materials have primarily been experimental.
In the current research, a framework based on
classical molecular dynamics (MD) is developed for
analyzing deformation mechanisms in nanostructural
materials consisting of more than one crystalline
system. The material system of focus is a
combination of fcc-Al and a-Fe2O3. The framework
includes the development of an interatomic
potential, a scalable parallel MD code,
nanocrystalline composite structures, and
methodologies for the quasistatic and dynamic
strength analyses. The framework is applied to
analyze the nanoscale mechanical behavior of the
Al+Fe2O3 material system in two different settings.
First, quasistatic strength analyses of
nanocrystalline composites with average grain sizes
varying from 3.9 nm to 7.2 nm are performed. Second,
shock wave propagation analyses in single
crystalline Al, Fe2O3, and one of their interfaces
are carried out.