相关论文: Dislocation-induced Y segregation at basal-prismat…
We study the interface between a solid trapped within a bath of liquid by a suitably shaped non-uniform external potential. Such a potential may be constructed using lasers, external electric or magnetic fields or a surface template. We…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…
Modeling dislocations is an inherently multiscale problem as one needs to simultaneously describe the high stress fields near the dislocation cores, which depend on atomistic length scales, and a surface boundary value problem which depends…
A computational method is presented to measure the spectrum of segregation energies for an interstitial solute at grain boundaries (GBs) in a polycrystal. For the Pd-H system, that spectrum of GB interstitial segregation energies is found…
Understanding how dislocation structures vary with grain boundary (GB) characters enables accurate controls of interfacial nano-patterns. In this atomistic study, we report the structure-property correlations of Si (001) small angle mixed…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
We study the energetic stability and the local electronic structure of the general twisted trilayer graphene (TTG) with the top and bottom layers rotated with respect to the middle layer respectively by $\theta$ and $\theta'$. Approximate…
The interaction between dislocations and precipitates plays an important role in the mechanical behavior of alloys. To provide more insight into the physics of this interaction, this research analyzes short-range interactions of an edge…
The rapid development of modern energy applications drives an urgent need to enhance the dielectric strength of energy storage dielectrics for higher power density. Interface design is a promising strategy to regulate the crucial charge…
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…
In this study we try to answer the qustion : What happens when explicit constraints are introduced such that the low energy, long wavelength modes of a system are unavailable ? This question has assumed some importance in recent years due…
Dislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal resistance at individual buried…
Tetradymite-structured chalcogenides such as bismuth telluride Bi_{2}Te_{3} are of significant interest for thermoelectric energy conversion and as topological insulators. Dislocations play a critical role during synthesis and processing of…
Atomic crystals with dislocations deform plastically at low stresses via dislocation glide. Whether dislocation glide occurs in macroscopic frictional granular media has remained unknown. The discrete element method is employed to simulate…
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…
Recent studies suggest that cosolute mixtures may exert significant non-additive effects upon protein stability. The corresponding liquid-vapor interfaces may provide useful insight into these non-additive effects. Accordingly, in this work…
The influence of structural constraints on the relaxation dynamics of three polyurea networks with varying degree of crosslinking, has been studied by means of a thorough analysis of broadband dielectric spectroscopy measurements. Two…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
Recently a highly ordered Moir\'e dislocation lattice was identified at the interface between a \ce{SrTiO3} (STO) thin film and the (LaAlO$_3$)$_{0.3}$(Sr$_2$TaAlO$_6$)$_{0.7}$ (LSAT) substrate. A fundamental understanding of the local…