Related papers: A Universal Approach Towards Computational Charact…
The characterization and analysis of microstructure is the foundation of microstructural science, connecting the materials structure to its composition, process history, and properties. Microstructural quantification traditionally involves…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
Dislocation networks and their evolution are known to control the mechanical properties of metal samples. However, the lack of computationally efficient and statistically rigorous descriptors for such defect systems has hindered the…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
The failure of heterogeneous materials with microstructures is a complex process of damage nucleation, growth and localisation. This process spans multiple length scales and is challenging to simulate numerically due to its high…
A computational approach has been developed for the analysis of the properties of 3D dislocation substructures generated by the vector density continuum dislocation dynamics (CDD), within the framework of crystal plasticity. In the CDD…
Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the atomic displacements is key to understanding and predicting…
A conception of inhomogeneous locally random distribution of microdefects in crystalline solids is proposed. A method to calculate some physical properties of solids, containing inhomogeneously distributed defects, is developed. A…
Unsupervised machine learning methods are used to identify structural changes using the melting point transition in classical molecular dynamics simulations as an example application of the approach. Dimensionality reduction and clustering…
Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…
Dislocations have a profound influence on materials functional properties. In this perspective, we discuss the recent development of quantized dislocations - a theoretical tool that aims to compute the role of dislocations on materials'…
The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…
Dislocation-mediated plastic deformation in ceramic materials has sparked renewed research interest due to the technological potential of dislocations. Despite the long research history of dislocations as one-dimensional lattice defects in…
Dislocations are the main carriers of the permanent deformation of crystals. For simulations of engineering applications, continuum models where material microstructures are represented by continuous density distributions of dislocations…
Describing the deviation of a real structure from a hypothetical higher-symmetry ideal can be a powerful tool to understand and interpret phase transitions. Here we introduce a simple yet effective metric that quantifies the degree of unit…
Lattice structures have great potential for several application fields ranging from medical and tissue engineering to aeronautical one. Their development is further speeded up by the continuing advances in additive manufacturing…
The goal of this paper is to provide a complete representation of regional linguistic variation on a global scale. To this end, the paper focuses on removing three constraints that have previously limited work within…
Crystal plasticity of sub-micron finite volumes is characterized by the flow of emergent dislocation defects, giving rise to size effects in mechanical properties and avalanche phenomena. In this chapter, we present a minimal model for…
Microstructure reconstruction is a key enabler of process-structure-property linkages, a central topic in materials engineering. Revisiting classical optimization-based reconstruction techniques,they are recognized as a powerful framework…
Metals owe their unique mechanical properties to how defects emerge and propagate within their crystal structure under stress. However, the mechanisms leading from the early emerging (local) defects to the amplification of dislocations…