Subproject B.1
Molekular Dynamics of Large Systems with Long Range Interactions
How do solid states of high technological relevance containing electrical charges and dipole moments behave under mechanical and thermal loads?
This subproject develops algorithms for the efficient simulation of solids which contain electric charges and dipole moments and where, hence, the atoms interact by long-range forces. Examples are oxides and metal-oxide interfaces.
For this purpose suitable potentials are established and implemented in our molecular dynamics code IMD. With this tool we study the behaviour of the materials under mechanical and thermal loads.
Further information about this subproject
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