相关论文: Exploring the transfer of plasticity across Laves …
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
The effect of slip transfer on the flow strength of various FCC polycrystals was analyzed by means of computational homogenization of a representative volume element of the microstructure. The crystal behavior was governed by a…
Enhancing properties and performances of aluminium alloys by a control of their solidification is pivotal in automotive and aerospace industries. The fundamental role of the structure-diffusion relationship is investigated for Al-Mg-Si…
We present systematic investigations on the shock responses of nanoporous aluminum (np-Al) by nonequilibrium molecular dynamics simulations. The dislocation nucleation sites are found to concentrate in low latitude region near the equator…
Employing first principles parallel tempering molecular dynamics in the microcanonical ensemble, we report the presence of a clear solid-liquid-like melting transition in Al20+ clusters, not found in experiments. The phase transition…
The plastic deformation mechanisms of tungsten carbide at room and elevated temperatures influence the wear and fracture properties of WC-Co hardmetal composite materials. The relationship between residual defect structures, including…
Dislocations govern the properties of any crystals. Yet, how dislocation of pentagonheptagon (5|7) in grain boundaries (GBs) affects the mechanical properties of two-dimensional MoS2 crystals remains poorly known. Using atomistic…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
We have varied the disorder in a two-dimensional electron system in silicon by applying substrate bias. When the disorder becomes sufficiently low, we observe the emergence of the metallic phase, and find evidence for a metal-insulator…
Plastic deformation of metallic alloys usually takes place through slip, but occasionally involves twinning. In particular, twinning is important in hexagonal close packed materials where the easy slip systems are insufficient to…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
Studies of the behaviour of solids at ultra-high pressures, those beyond 200 GPa, contribute to our fundamental understanding of materials properties and allow an insight into the processes happening at such extreme conditions relevant for…
Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas (ALG) model on different regions of the phase diagram. The ALG model combines a…
Mg batteries with oxide cathodes have the potential to significantly surpass existing Li-ion technologies in terms of sustainability, abundance, and energy density. However, Mg intercalation at the cathode is often severely hampered by the…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
Atomic migration from metallic contacts, and subsequent filament formation, is recognised as a prevailing mechanism leading to resistive switching in memristors based on two-dimensional materials (2DMs). This study presents a detailed…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
Creep in single crystal Nickel-based superalloys has been a topic of interest since decades, and nowadays simulations are more and more able to complement experiments. In these alloys, the $\gamma/\gamma'$ phase microstructure co-evolves…
A novel semidiscrete Peierls-Nabarro model is introduced which can be used to study dislocation spreading at more than one slip planes, such as dislocation cross-slip and junctions. The strength of the model, when combined with ab initio…
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new light on the fascinating phase behavior of flexible…