Adrien Gola

University of Strasbourg | UNISTRA · Institut Charles Sadron

Atomistic molecular dynamics simulations have reached a degree of maturity that makes it possible to investigate the lipid polymorphism of model bilayers over a wide range of temperatures. However if both the fluid Lα and tilted gel Lβ′ states are routinely obtained, the Pβ′ ripple phase of phosphatidylcholine lipid bilayers is still unsatifactoril...

Atomistic molecular dynamics simulations have reached a degree of maturity that makes it possible to investigate the lipid polymorphism of model bilayers over a wide range of temperatures. However if both the fluid $L_{\alpha}$ and tilted gel $L_{\beta'}$ states are routinely obtained, the $P_{\beta'}$ ripple phase of phosphatidylcholine lipid bila...

We used nonequilibrium molecular dynamics simulations to study the shear deformation of metallic composites composed of alternating layers of Cu and Au. Our simulations reveal the formation of “vortices” or “swirls” if the bimaterial interfaces are atomically rough and if none of the {111} planes that accommodate slip in fcc materials are exactly p...

Surface flaws control strain localization in the deformation of Cu|Au nanolaminate pillars - Volume 9 Issue 3 - Adrien Gola, Guang-Ping Zhang, Lars Pastewka, Ruth Schwaiger

We used nonequilibrium molecular dynamics simulations to study the shear deformation of metallic composites composed of alternating layers of Cu and Au. Our simulations reveal the formation of "vortices" or "swirls" if the bimaterial interfaces are atomically rough and if none of the {111} planes that accommodate slip in fcc materials is exactly pa...

We used molecular dynamics simulations to study the scratching of Cu|Au nanolaminates of 5 nm layer thickness with a nanoscale indenter of 15 nm radius at normal forces between 0.5 μ N and 2 μ N. Our simulations show that Au layers wear quickly while Cu layers are more resistant to wear. Plowing was accompanied by the roughening of the Cu|Au hetero...

We carried out matched experiments and molecular dynamics simulations of the compression of nanopillars prepared from Cu$\vert$Au nanolaminates with 25 nm layer thickness. The stress-strain behavior obtained from both techniques are in excellent agreement. Variation of the layer thickness in simulations reveals an increase of the strength with decr...

Molecular dynamics simulations of diamond-cubic silicon and carbon under combined shear and compression show the formation of an amorphous solid with liquidlike structure at room temperature. Consistent with the opposite density changes of the two crystals upon melting, the amorphous material is denser than the crystal in silicon and less dense tha...

We present an embedded atom method (EAM) potential for the binary Cu-Au system. The unary phases are described by two well-tested unary EAM potentials for Cu and Au. We fitted the interaction between Cu and Au to experimental properties of the binary intermetallic phases Cu3Au, CuAu and CuAu3. Particular attention has been paid to reproducing stack...

We use a combination of atom-swap Monte-Carlo (MC) and molecular dynamics (MD) to study the structure and mechanical properties of Cu1−xAgx|Ni multilayers with 6 nm layer width for which the Ag-content is used to tune the lattice misfit. We find that the multilayers form a semi-coherent interface with a network of partial dislocations arranged in a...

We carry out molecular statics simulations of the indentation of bare and graphene-covered Pt (111) surfaces with smooth and rough indenters of radius 1.5 to 10 nm. Our simulations show that the plastic yield of bare surfaces strongly depends on atomic-scale indenter roughness such as terraces or amorphous disorder. Covering surfaces with graphene...

In this paper a computational high-throughput screening (HTS) approach to the search for alternative permanent magnetic materials is presented. Systems considered for a start are binary intermetallic compounds composed of rare-earth (RE) and transition metal (TM) elements. With the tight-binding-linear muffin-tin-orbital-atomic-sphere-approximation...