相关论文: First Principles Prediction of Amorphous Phases Us…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
The standard method to generate dynamical models with a finite extent is to apply a truncation in binding energy to the distribution function. This approach has the disadvantages that one cannot choose the density to start with, that the…
We propose a numerical strategy to generate the anisotropic meshes and select the appropriate stabilized parameters simultaneously for two dimensional convection-dominated convection-diffusion equations by stabilized continuous linear…
By means of theoretical modeling and experimental synthesis and characterization, we investigate the structural properties of amorphous Zr-Si-C. Two chemical compositions are selected, Zr0.31Si0.29C0.40 and Zr0.60Si0.33C0.07. The amorphous…
We present an energy-preserving mechanic formulation for dynamic quasi-brittle fracture in an Eulerian-Lagrangian formulation, where a second-order phase-field equation controls the damage evolution. The numerical formulation adapts in…
Understanding the quasi-static fracture formation and evolution is essential for assessing the mechanical properties and structural load-bearing capacity of materials. Peridynamics (PD) provides an effective computational method to depict…
Germanium is the base element in many phase-change materials, i.e. systems that can undergo reversible transformations between their crystalline and amorphous phases. They are widely used in current digital electronics and hold great…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
The Dynamic-Mode Decomposition (DMD) is a well established data-driven method of finding temporally evolving linear-mode decompositions of nonlinear time series. Traditionally, this method presumes that all relevant dimensions are sampled…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Continuous-time birth-death-shift (BDS) processes are frequently used in stochastic modeling, with many applications in ecology and epidemiology. In particular, such processes can model evolutionary dynamics of transposable elements -…
We present a long-term intrinsically motivated structure learning method for modeling transition dynamics during controlled interactions between a robot and semi-permanent structures in the world. In particular, we discuss how…
The mechanical response of amorphous solids to external strains is riddled with plastic events that create topological charges in the resulting displacement field. It was recently shown that the latter leads to screening phenomena that are…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
Amorphous solids display numerous universal features in their mechanics, structure, and response. Current models assume heterogeneity in mesoscale elastic properties, but require fine-tuning in order to quantitatively explain vibrational…
This paper develops a general data-driven approach to stochastic elastoplastic modelling that leverages atomistic simulation data directly rather than by fitting parameters. The approach is developed in the context of metallic glasses,…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
The parallel mutation-selection evolutionary dynamics, in which mutation and replication are independent events, is solved exactly in the case that the Malthusian fitnesses associated to the genomes are described by the Random Energy Model…
Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…