@article {58, title = {Structure and properties of nanoscale materials: theory and atomistic computer simulation}, journal = {International Journal of Nanotechnology}, volume = {9}, year = {2012}, month = {2012}, pages = {576{\textendash}604}, abstract = {

We present a review of a few research topics developed within the \"Theory and Atomistic Computer Simulation\" Department at CINaM. The bottom line of the scientific activity is to use up\–to\–date theoretical and computer simulation techniques to address physics and materials science problems, often at the nanometric scale, in close contact with experimental groups. It ranges from the study of the structure and properties of molecular systems for organic electronics to metallic clusters and alloys, magnetic oxides, nuclear fuels and carbon\–based nanostructures. These studies are motivated by fundamental research questions as well as more applied goals including environmental and energy issues, or information technologies. This broad spectrum of activities requires a large range of techniques, from theory and ab initio calculations to semi\–empirical models incorporated in Monte Carlo or molecular dynamics simulations.

}, doi = {10.1504/IJNT.2012.045335 }, author = {Christophe Bichara and Marsal, P and Mottet, C and Roland Jean-Marc Pellenq and F. Ribeiro and Andres Sa{\`u}l and G. Tr{\'e}glia and Weissker, H{\textendash}Ch} } @article {289, title = {An atomistic modelling of the porosity impact on UO2 matrix macroscopic properties}, journal = {Journal of Nuclear Materials}, volume = {415}, year = {2011}, month = {Aug-15-2011}, pages = {210 - 216}, abstract = {

The porosity impact on the UO2 matrix thermomechanical properties was investigated using atomistic simulation techniques. The porosity modifies the thermal expansion coefficient and this is attributed to pore surface effects. The elastic moduli at 0\ K and at finite temperature decrease with porosity, this variation being well approximated using affine functions. These results agree with other mesoscale model predictions and experimental data, showing the ability of the semiempirical potential atomistic simulations to give an overall good description of the porous UO2. However, the surface effects are incompletely described.

Fig. 1. The UO2 elementary cell contains 12 atoms: 4 uranium atoms (large spheres){\textellipsis}

fig.=

Fig. 3. Example of 6{\texttimes}6{\texttimes}6 one pore relaxed supercells of different pore radius (4, 6 and{\textellipsis}

Fig. 4. One layer of UO2 as considered in the present work: top {\textendash} the (100){\textellipsis}

Fig. 5. Variation of the UO2 thermal expansion coefficient versus temperature: top {\textendash}{\textellipsis}

Fig. 6. Variation of the shear modulus (G) and Young{\textquoteright}s modulus (E) versus porosity at 0K

}, issn = {00223115}, doi = {10.1016/j.jnucmat.2011.06.006}, author = {Andrei Jelea and Colbert, M. and F. Ribeiro and G. Tr{\'e}glia and Roland Jean-Marc Pellenq} }