Related papers: OptiMic: A tool to generate optimized polycrystall…
This work presents a novel algorithm for generating porous structures as an alternative to the PoreSpy program suite. Unlike PoreSpy, which often produces structures whose porosity deviates from the target value, our proposed algorithm…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
Cellular structures manifest their outstanding mechanical properties in many biological systems. One key challenge for designing and optimizing these geometrically complicated structures lies in devising an effective geometric…
Photonic topology optimization is a technique used to find the electric permittivity distribution of a device that optimizes an electromagnetic figure-of-merit. Two common techniques are used: continuous density-based optimizations that…
This paper considers the design of structures made of engineered materials, accounting for uncertainty in material properties. We present a topology optimization approach that optimizes the structural shape and topology at the macroscale…
Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is…
Voronoi tessellation, also known as Voronoi diagram, is an important computational geometry technique that has applications in various scientific disciplines. It involves dividing a given space into regions based on the proximity to a set…
Orientation mapping is a widely used technique for revealing the microstructure of a polycrystalline sample. The crystalline orientation at each point in the sample is determined by analysis of the diffraction pattern, a process known as…
VORO++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. VORO++ was released in 2009 and is based on computing the…
Determining a process-structure-property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials…
Crystal plasticity models connect macroscopic deformation with the physics of microscale slip in polycrystalline materials. These models can be calibrated using global stress-strain curves, but the resulting parametrization is often not…
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…
In the last few years there is an unprecedented progress in the increase of the power conversion efficiency of perovskite solar cells. Evidently, further advances of the efficiency of these devices will depend on the constraints imposed by…
Atomistic simulations have now established themselves as an indispensable tool in understanding deformation mechanisms of materials at the atomic scale. Large scale simulations are regularly used to study the behavior of polycrystalline…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide…
The concept of concurrent material and structure optimization aims at alleviating the computational discovery of optimum microstructure configurations in multiphase hierarchical systems, whose macroscale behavior is governed by their…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
Among metallic alloys, ceramics, and even common compounds such as water ice, it is usual to find materials in which crystalline order is expressed as a probability. In such cases, one or more sites within a crystal can be occupied by…