Section: New Results

Simulating nanomaterials

We have initiated an informal collaboration with Cyril Guedj, a permanent researcher of the Leti at CEA. This researcher is an expert in nanomaterials and the goal is to develop in SAMSON tools to manipulate, simulate and measure these nanomaterials. We focused in particular in crystals that appears in many new materials such as semiconductors.

So far, we have developed three versions of Keating for simulating crystals: an harmonic Keating force field for elements of type IV based on [55], an harmonic Keating force field extended to elements of type III and V based on [30] and a non-harmonic Keating force field based on [74]. An example of crystal simulated with Keating force field in SAMSON is shown in Figure 9 Currently, we are in a phase of validation of these force fields. Cyril Guedj as experts in nanomaterials is focusing on the calibration of the force field parameters and the comparison with state of the art results. In the future, we plan to extend the functionality of these force fields to address more complex scenarii.

In parallel, we have developed a set of tools to manipulate and measure these crystal: a module to rescale them, one to simplify their visualization, one to measure a set of characteristics, and finally, one to simulate constraints applied to some part of the system.

Figure 9. Example of crystal simulated in SAMSON, using one variant of the Keating force field.