List of White Papers ...

Calculation of process paramters for phase transitions

The identification of technically relevant parameters is shown by the example of the transition of methane from the liquid to the solid phase. These parameters have technical relevance for a variety of industrial processes, such as air conditioning and refrigeration technology or crystal growth.

Embedded lead telluride quantum dots

At one prominent example the capabilities of ab initio software in describing and predicting structural and electronic properties of nanostructured materials are demonstrated.

Calculation of the intercalation behaviour in cathode materials of modern accumulator batteries

This white paper should discover the possibilities of atomic scale calculations at an actual meaningful example of energy management.Concretely the intercalation behaviour of lithium in vanadium pentoxide is investigated.

Strained silicon ... Example for ab initio methods

A simple example shows how powerful the use ab initio software could be: Calculations of the electronic properties of strained silicon can be predicted without the usage of expensive experiments.

Calculation of tribological effects of modern materials on the atomic level

Simulations techniques offer the possibility of several and even unusual material combinations on different length scales to calculate and take prognoses about their friction properties. This white paper we will discuss the possibilities of the atomic description of tribological effects.