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Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The onset of nonlinear effects in metals, such as plasticity and damage, is strongly influenced by the heterogeneous stress distribution at the grain level. This work is devoted to studying the local stress distribution of shear stresses…
Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…
Small displacement methods have been successfully used to calculate the lattice dynamical properties of crystals. It involves displacing atoms by a small amount in order to calculate the induced forces on all atoms in a supercell for the…
We develop a fully coupled theoretical description of dislocation dynamics on deformable crystalline surfaces, using continuum modeling and the amplitude-phase-field crystal (APFC) framework extended to curved geometries. We derive a…
Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…
The ever-increasing power of supercomputers coupled with highly scalable simulation codes have made molecular dynamics an indispensable tool in applications ranging from predictive modeling of materials to computational design and discovery…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…
A consistent, small scale description of plastic motion in a crystalline solid is presented based on a phase field description. By allowing for independent mass motion given by the phase field, and lattice distortion, the solid can remain…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
The present paper studies non-uniform plastic deformations of crystals undergoing anti-plane constrained shear. The asymptotically exact energy density of crystals containing a moderately large density of excess dislocations is found by the…
Bayesian inference allows the transparent communication of uncertainty in material flow analyses (MFAs), and a systematic update of uncertainty as new data become available. However, the method is undermined by the difficultly of defining…
Fracture toughness ($K_\mathrm{Ic}$) and fracture strength ($\sigma_\mathrm{f}$) are key criteria in the selection and design of reliable ceramics. However, their experimental characterization remains challenging -- especially for ceramic…
Quantifying the forces between and within macromolecules is a necessary first step in understanding the mechanics of molecular structure, protein folding, and enzyme function and performance. In such macromolecular settings, dynamic…
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…
The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science. We present a…
The thermodynamic description of dislocation glide in crystals depends crucially on the shape of the Peierls barrier that the dislocation has to overcome when moving in the lattice. While the height of this barrier can be obtained…