Virtual Development of Ceramic and Composite Materials with Tailored Transport Properties | VEKTRA


Funding period:Jan. 1, 2007 to Dec. 31, 2010
Agency: BMBF

Description

For effective and rapid material research numerical simulations are widely used. Of main interest in VEKTRA are transport properties of ceramics and composite materials with customized thermal and electrical transport properties. Applications include ceramic heat insulation layers, fuel cells, gas separation membranes, thermo electrical generators and even LEDs. Transport properties are are in complicated ways dependent on the crystal structure as well as on the micro structure of materials. Therefore a complete multi scale simulation approach is necessary for tailoring of those materials. In the multi scale modelling approach, features of systems are calculated on their own characteristic length scale. From this, effective properties are obtained, that permit the modelling of larger systems. Well tested codes for the distinct simulation methods already exist. Available simulation methods for different length scales range from quantum mechanical approaches (DFT), statistical physics (MD, ab initio MC, Green-Kubo formalism) to continuum methods like the Effective Medium Approach or FEM simulations of macroscopic properties. As they were developed independently, there are no standardized ways for data exchange between different scales of modelling yet.

Virtual Development of Ceramic and Composite Materials with Tailored Transport Properties | VEKTRA


Funding period:Jan. 1, 2007 to Dec. 31, 2010
Agency: BMBF

Description

For effective and rapid material research numerical simulations are widely used. Of main interest in VEKTRA are transport properties of ceramics and composite materials with customized thermal and electrical transport properties. Applications include ceramic heat insulation layers, fuel cells, gas separation membranes, thermo electrical generators and even LEDs. Transport properties are are in complicated ways dependent on the crystal structure as well as on the micro structure of materials. Therefore a complete multi scale simulation approach is necessary for tailoring of those materials. In the multi scale modelling approach, features of systems are calculated on their own characteristic length scale. From this, effective properties are obtained, that permit the modelling of larger systems. Well tested codes for the distinct simulation methods already exist. Available simulation methods for different length scales range from quantum mechanical approaches (DFT), statistical physics (MD, ab initio MC, Green-Kubo formalism) to continuum methods like the Effective Medium Approach or FEM simulations of macroscopic properties. As they were developed independently, there are no standardized ways for data exchange between different scales of modelling yet.