相关论文: Energetic driving force for preferential binding o…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
Grain boundary energies in different elements are correlated. The proportional scaling constants relating the energies of crystallography-equivalent boundaries in any two f.c.c. elements are nearly constant, with the notable exception of…
Utilizing colloidal probe, lateral force microscopy and simultaneous confocal microscopy, combined with finite element analysis, we investigate the mechanism of static friction for a microparticle on a soft, adhesive surface. We find that…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
Ion-implantation is a useful technique to study irradiation damage in nuclear materials. To study He effects in nuclear fusion conditions, He is co-implanted with damage ions to reproduce the correct He/dpa ratios in the desired or…
An original thermodynamically consistent large strains-based multiphase phase-field (PF) approach of Ginzburg-Landau type is developed for studying the grain boundary (GB)-induced martensitic transformations (MTs) in polycrystalline…
Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…
The imprint effect, a significant reliability challenge in ferroelectric memories, manifests as a shift in the coercive field during retention and endurance tests, ultimately degrading the usable memory window. \rv{While traditional models…
The onset of life is often framed around membrane bound compartments and encoded metabolism, leaving unresolved how spatial organization arose before stable boundaries. In this context, environmental gradients are usually treated as…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Resistive switching is one of the foremost candidates for building novel types of non-volatile random access memories. Any practical implementation of such a memory cell calls for a strong miniaturization, at which point fluctuations start…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
Many technologically useful materials are polycrystals composed of a myriad of small monocrystalline grains separated by grain boundaries. Dynamics of grain boundaries play a crucial role in determining the grain structure and defining the…
Energetics of Cs defects at Sigma3 grain boundaries of 3C-SiC has been studied using density functional theory to understand the role of the grain boundaries in Cs diffusion and its eventual release from the tristructural isotropic fuel…
A new mechanism is described, analyzed and visualized, for the dissipation of suprathermal rotation energy of molecules in magnetic fields, a necessary condition for their alignment. It relies upon the Lorentz force perturbing the motion of…
This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from…