Interfaces are a transverse theme because many systems of interest for multiscale mechanical modeling and numerical materials can contain an interface. This is the case for example in composite materials, in systems where two phases of the same material coexist and at the surface of a material with vacuum. Despite the variety of systems which can contain an interface and the diversity of scales encountered to describe the phenomena of interest in these systems, there are some common aspects to interfacial systems, namely the two-dimensional nature of the properties attached to the interface and the techniques used to track the interface.

In the laboratory, we compute interfacial properties such as surface tension, surface energy and 2-D surface stress in composite materials between two liquids (water, liquid methane, polymer melt, …), two solids (crystalline explosives, metals, …), a liquid and a solid, a solid and vacuum using mainly classical molecular dynamics. We also use the two-phase approach, which consists in tracking the position of the interface between the liquid phase and the solid phase of the same material at different temperatures to determine the melting curve. This is mainly done in the laboratory using ab initio molecular dynamics on metals.

Publications

1. T. Dreher, N. Pineau, E. Bourasseau, P. Malfreyt, L. Soulard, C. A. Lemarchand, “Anisotropic surface stresses of a solid/liquid interface: Molecular dynamics calculations for the copper/methane interface”, J. Phys. Chem. 151, 244703 (2019) DOI
2. X. Bidault, N. Pineau, “Impact of surface energy on the shock properties of granular explosives” J. Chem. Phys. 148, 034704 (2018) DOI
3. T. Dreher, C. A. Lemarchand, L. Soulard,, E. Bourasseau, P. Malfreyt, N. Pineau “Calculation of a solid/liquid surface tension: A methodological study”, J. Phys. Chem. 148, 034702 (2018) DOI
4. V. Stutzman, A. Dewaele, J. Bouchet, F. Bottin, M. Mezouar, “High-pressure melting curve of titanium” Phys. Rev. B 92, 224110 (2015) DOI
5. J. Bouchet, F. Bottin, G. Jomard, G. Zérah, “Melting curve of aluminium up to 300 Gpa obtained through ab initio molecular dynamics simulations” Phys. Rev. B 80, 094102 (2009) DOI

Researchers involved

F. Bottin, A. Dewaele, C. A. Lemarchand, N. Pineau