Thermomechanical Performance Analysis of Novel Cement-Based Building Envelopes with Enhanced Passive Insulation Properties.

The design of new insulating envelopes is a direct route towards energy efficient buildings. The combinations of novel materials, such as phase-change (PCM), and advanced manufacturing techniques, such as additive manufacturing, may harness important changes in the designing of building envelopes. In this work we propose a novel methodology for the design of cement-based building envelopes.

Numerical Analysis of Degradation and Capacity Loss in Graphite Active Particles of Li-Ion Battery Anodes.

It is well known that the performance and durability of lithium-ion batteries (LIBs) can be severely impaired by fracture events that originate in stresses due to Li ion diffusion in fast charge-discharge cycles. Existing models of battery damage overlook either the role of particle shape in stress concentration, the effect of material disorder and preexisting defects in crack initiation and propagation, or both. In this work we present a novel, three-dimensional, and coupled diffusive-mechanical numerical model that simultaneously accounts for all these phenomena by means of (i) a random particle generator and (ii) a stochastic description of material properties implemented within the lattice method framework.

Computational Multiscale Solvers for Continuum Approaches.

Computational multiscale analyses are currently ubiquitous in science and technology. Different problems of interest-e.g.

Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys.

The development of new interatomic potentials to model metallic systems is a difficult task, due in part to the dependence between the parameters that describe the electron density and the short-range interactions. Parameter search methods are prone to false convergence. To solve this problem, we have developed a methodology for obtaining the electron density parameters independently of the short-range interactions, so that physically sound parameters can be obtained to describe the electron density, after which the short-range parameters can be fitted, thus reducing the complexity of the process and yielding better interatomic potentials.

Mesoscale Characterization of Fracture Properties of Steel Fiber-Reinforced Concrete Using a Lattice-Particle Model.

This work presents a lattice-particle model for the analysis of steel fiber-reinforced concrete (SFRC). In this approach, fibers are explicitly modeled and connected to the concrete matrix lattice via interface elements. The interface behavior was calibrated by means of pullout tests and a range for the bond properties is proposed.

Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems.

The thermostructural properties of Ni-Cr materials, as bulk and nanoparticle (NP) systems, have been predicted with a newly developed interatomic potential, for Ni/Cr ratios from 100/0 to 60/40. The potential, which has been fitted using experimental data and further validated using Density Functional Theory (DFT), describes correctly the variation with temperature of lattice parameters and the coefficient of thermal expansion, from 100 K to 1000 K. Using this potential, we have performed Molecular Dynamics (MD) simulations on bulk Ni-Cr alloys of various compositions, for which no experimental data are available.