| ABSTRACT
The behavior of
materials under extreme pressures and temperatures is a
scientific issue of fundamental importance. Geophysical processes in
the core of planets, materials withstanding
hypervelocity impacts of comets, shock wave compression and
detonation of explosives and even the question of the
extraterrestrial origin of life on Earth are phenomena that
require fundamental understanding of physics and chemistry of
materials behavior in extreme conditions. Materials subjected to
these conditions are excellent objects for applying atomic scale
simulation techniques to investigate the underlying physics and
chemistry of compression, chemical and mechanical
transformations. For example, processes of shock compression and
detonation often take place at sub-picosecond and sub-nanometer
time and length scales which makes them difficult or even impossible
to study using experimental techniques. In this talk, I will
present several examples of successful applications of atomic-scale
simulation techniques, such as classical molecular dynamics and
first-principles density functional theory (DFT), aimed at providing
an insight into atomic-scale processes in shock-compressed
materials. In particular, I will discuss our recent results of
large-scale molecular dynamics simulations of shock-wave propagation
in diamond single crystals.
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