Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method

The interfacial mechanics and electrical properties of SiC reinforced copper matrix composites were studied via the first principles method. The work of adhesion (Wad) and the interfacial energies were calculated to evaluate the stabilities of the SiC/Cu interfacial models. The carbon terminated (CT)-SiC/Cu interfaces were predicted to be more stable than those of the silicon terminated (ST)-SiC/Cu from the results of the Wad and interfacial energies. The interfacial electron properties of SiC/Cu were studied via charge density distribution, charge density difference, electron localized functions and partial density of the state. Covalent C-Cu bonds were formed based on the results of electron properties, which further explained the fact that the interfaces of the CT-SiC/Cu are more stable than those of the ST-SiC/Cu. The interfacial mechanics of the SiC/Cu were investigated via the interfacial fracture toughness and ultimate tensile stress, and the results indicate that both CT- and ST-SiC/Cu interfaces are hard to fracture. The ultimate tensile stress of the CT-SiC/Cu is nearly 23 GPa, which is smaller than those of the ST-SiC/Cu of 25 GPa. The strains corresponding to their ultimate tensile stresses of the CT- and ST-SiC/Cu are about 0.28 and 0.26, respectively. The higher strains of CT-SiC/Cu indicate their stronger plastic properties on the interfaces of the composites.

Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix studied by the First Principles Method

The interfacial mechanics and electrical properties of the SiC reinforced copper matrix composites were studied via the first principles method. The work of adhesion (Wad) and the interfacial energies were calculated to evaluate the stabilities of the SiC/Cu interfacial models. The carbon terminated (CT)-SiC/Cu interfaces were predicted more stable than those of the silicon terminated (ST)-SiC/Cu from the results of the Wad and interfacial energies. The interfacial electron properties of SiC/Cu were studied via the charge density distribution, charge density difference, electron localized functions and partial density of the state. The covalent C-Cu bonds were formed based on the results of the electron properties, which further explained the fact that the interfaces of the CT-SiC/Cu are stable than those of the ST-SiC/Cu. The interfacial mechanics of the SiC/Cu were investigated via the interfacial fracture toughness and ultimate tensile stress, and the results indicate that both CT- and ST-SiC/Cu interfaces are hard to fracture. The ultimate tensile stress of the CT-SiC/Cu is nearly 23GPa, which is smaller than those of the ST-SiC/Cu of 25 GPa. The strains corresponding to their ultimate tensile stresses of the CT- and ST-SiC/Cu are about 0.28 and 0.26, respectively. The higher strains of CT-SiC/Cu indicate their stronger plastic properties on the interfaces of the composites.

Continuum and Molecular Dynamics Studies of the Hydrodynamics of Colloids Straddling a Fluid Interface

Colloid-sized particles (10 nm–10 μm in characteristic size) adsorb onto fluid interfaces, where they minimize their interfacial energy by straddling the surface, immersing themselves partly in each phase bounding the interface. The energy minimum achieved by relocation to the surface can be orders of magnitude greater than the thermal energy, effectively trapping the particles into monolayers, allowing them freedom only to translate and rotate along the surface. Particles adsorbed at interfaces are models for the understanding of the dynamics and assembly of particles in two dimensions and have broad technological applications, importantly in foam and emulsion science and in the bottom-up fabrication of new materials based on their monolayer assemblies. In this review, the hydrodynamics of the colloid motion along the surface is examined from both continuum and molecular dynamics frameworks. The interfacial energies of adsorbed particles is discussed first, followed by the hydrodynamics, starting with isolated particles followed by pairwise and multiple particle interactions. The effect of particle shape is emphasized, and the role played by the immersion depth and the surface rheology is discussed; experiments illustrating the applicability of the hydrodynamic studies are also examined. Expected final online publication date for the Annual Review of Fluid Mechanics, Volume 54 is January 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

Wetting between Cassie–Baxter and Wenzel regimes: a cellular model approach

The cellular model with periodic boundary conditions was proposed for the study of liquid–solid interface properties of solid surfaces decorated by a regular pattern. The solid surface was represented by a mosaic of truncated pyramids of two different slopes of side walls equivalent to a surface covered with triangular grooves of different dihedral angles. On the basis of the computations performed for a single elementary cell, the components of the interfacial energies and the apparent contact angles have been found for different Young contact angles and different tilting angles of the pyramid walls. It was found that at certain sets of angles, the wetting takes place with the partial coverage of the pyramid sidewalls—in between the Cassie–Baxter and Wenzel regimes. The influence of the line tension on the studied surface wettability was also examined. Graphic abstract

Optimization of Interfacial Energy for Langer-Schwartz Based Precipitation Simulations

Precipitation kinetics were investigated in select Fe, Ni, and Al alloys using a CALPHAD based precipitation model based on Langer-Schwartz theory. Thermodynamic and kinetic data are taken from commercially available CALPHAD software, but reliable interfacial energy data for precipitates needed for the calculations is often lacking. While models exist to approximate these interfacial energies, this study has focused on deriving more reliable estimates by comparison with experimental data. By performing simulations with thermal histories, nucleation sites, and precipitate morphologies that closely replicate experimental data found in literature, the interfacial energies were optimized until volume fraction and mean radius values closely matched the published data. Using this technique, interfacial energy values have been determined for carbides in Grade 22 low alloy steels, delta phase in Ni 625 and 718, SPhase in Al 2024, and Q’ and β’’ in Al 6111, and can be used for future predictive precipitation simulations.

Large-scale simulations of biological cell sorting driven by differential adhesion follow diffusion-limited domain coalescence regime

Cell sorting, whereby a heterogeneous cell mixture segregates and forms distinct homogeneous tissues, is one of the main collective cell behaviors at work during development. Although differences in interfacial energies are recognized to be a possible driving source for cell sorting, no clear consensus has emerged on the kinetic law of cell sorting driven by differential adhesion. Using a modified Cellular Potts Model algorithm that allows for efficient simulations while preserving the connectivity of cells, we numerically explore cell-sorting dynamics over very large scales in space and time. For a binary mixture of cells surrounded by a medium, increase of domain size follows a power-law with exponent n = 1/4 independently of the mixture ratio, revealing that the kinetics is dominated by the diffusion and coalescence of rounded domains. We compare these results with recent numerical studies on cell sorting, and discuss the importance of algorithmic differences as well as boundary conditions on the observed scaling.