相关论文: Enlightening the atomistic mechanisms driving self…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
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…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
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.…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…
Biological and synthetic microswimmers display a wide range of swimming trajectories depending on driving forces and torques. In this paper we consider a simple overdamped model of self-propelled particles with a constant self-propulsion…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
We study the diffusion on an annealed disordered lattice with a local dynamical reorganization of bonds. We show that the typical rearrangement time depends on the renewal rate like $t_r \sim \tau^{\alpha}$ with $\alpha \neq 1$. This…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
Local rearrangements are the elements of plastic deformation in an amorphous solid. In oscillatory shear, they can switch reversibly between two distinct configurations. While these repeating relaxations are typically considered in the…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
Active particles (i.e., self-propelled particles or called microswimmers), different from passive Brownian particles, possess more complicated translational and angular dynamics, which can generate a series of anomalous transport phenomena.…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
The self-assembly of functionalized (patchy) particles with directional interactions into target structures is still a challenge, despite the significant experimental advances on their synthesis. The self-assembly pathways are typically…
The mechanisms governing mechanical dissipation in amorphous tantala are studied at microscopic scale via Molecular Dynamics simulations, namely by mechanical spectroscopy in a wide range of temperature and frequency. We find that…
We theoretically study the transport properties of self-propelled particles on complex structures, such as motor proteins on filament networks. A general master equation formalism is developed to investigate the persistent motion of…