相关论文: Energetic driving force for preferential binding o…
Binding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity, and therefore strongly influence astrochemical models of star- and planet-forming regions. While…
In the 50's Read and Shockley proposed a formula for the energy of small angle grain boundaries in polycrystals based on linearised elasticity and an ansazt on the distribution of incompatibilities of the lattice at the interface. In this…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for enabling safe,…
The need for advanced functional materials is expected to provide a boost in powder metallurgy, where the impurities on powder surfaces is incorporated as at grain boundary segregation. This paper has three aims. First, we analyze whether…
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth understanding of the root causes of hot cracking is an…
For grain growth to proceed effectively and lead to planet formation a number of barriers to growth must be overcome. One such barrier, relevant for compact grains in the inner regions of the disc, is the `bouncing barrier' in which large…
We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…
This paper investigates the statistical behavior of two-dimensional grain microstructures during grain growth under anisotropic grain boundary characters. We employ the threshold-dynamics method, which allows for unparalleled computational…
We present a simple, general energy functional for ferromagnetic materials based upon a local spin density extension to the Stoner theory of itinerant ferromagnetism. The functional reproduces well available ab initio results and…
Complex plasmas are interesting systems as the charged dust can self-assemble into different types of ordered structures. To understand the mechanisms which govern the transitions from one type of structure to another, it is necessary to…
The abundance of interstellar ice constituents is usually expressed with respect to the water ice because, in denser regions, a significant portion of the interstellar grain surface would be covered by water ice. The binding energy (BE), or…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…
Active matter systems under confinement display persistent surface motion and a strong boundary affinity. However, despite extensive studies of their positional dynamics, much less attention has been given to the corresponding orientational…
The pairwise collisional growth of dust aggregates consisting submicron-sized grains is the first step of the planet formation, and understanding the collisional behavior of dust aggregates is therefore essential. It is known that the main…
Antiferromagnetic spintronic devices have the potential to outperform conventional ferromagnetic devices due to their ultrafast dynamics and high data density. A challenge in designing these devices is the control and detection of the…
Couplings between relative motion and internal structures are known to affect fusion barriers by dynamically modifying the densities of the colliding nuclei. The effect is expected to be stronger at energies near the barrier top, where…
Characterizing microstructural effects on the dynamical response of materials is challenging due to the extreme conditions and the short timescales involved. For example, little is known about how grain boundary characteristics affect spall…
Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles…