Related papers: Pathway to lowest-energy structures and stress rel…
The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be driven by surface tension (capillarity),…
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to…
The brain's connectome and the vascular system are examples of physical networks whose tangible nature influences their structure, layout, and ultimately their function. The material resources required to build and maintain these networks…
Optimization of atomic structures presents a challenging problem, due to their highly rough and non-convex energy landscape, with wide applications in the fields of drug design, materials discovery, and mechanics. Here, we present a graph…
The folding pathway and rate coefficients of the folding of a knotted protein are calculated for a potential energy function with minimal energetic frustration. A kinetic transition network is constructed using the discrete path sampling…
Strong adhesives rely on reduced stress concentrations, often obtained via specific geometry or composition of materials. In many examples in nature and engineering prototypes, the adhesive performance relies on structural rigidity being…
We use energetic considerations to deduce the form of a previously uncertain coupling term in the shear-transformation-zone (STZ) theory of plastic deformation in amorphous solids. As in the earlier versions of the STZ theory, the onset of…
Soft biological tissues exhibit a tendency to maintain a preferred state of tensile stress, known as tensional homeostasis, which is restored even after external mechanical stimuli. This macroscopic behavior can be described using the…
We study numerically the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from…
We study the energetic stability and the local electronic structure of the general twisted trilayer graphene (TTG) with the top and bottom layers rotated with respect to the middle layer respectively by $\theta$ and $\theta'$. Approximate…
A computational framework is presented for the sampling of the energy surface of magnetic systems via the systematic identification of first-order saddle points that determine connectivity of metastable states and define the mechanisms of…
The shear-transformation-zone (STZ) theory of plastic deformation predicts that sufficiently soft, non-crystalline solids are linearly unstable against forming periodic arrays of microstructural shear bands. A limited nonlinear analysis…
In this work we model the evolution of strain energy during different growth stages of heterostructure nanowires. We find that the minimum energy configuration changes abruptly from fully elastically strained to partially relaxed due to…
Recent works have shown that in contrast to classical linear elastic fracture mechanics, endowing crack fronts in a brittle Green-elastic solid with Steigmann-Ogden surface elasticity yields a model that predicts bounded stresses and…
Structural balance theory is an established framework for studying social relationships of friendship and enmity. These relationships are modeled by a signed network whose energy potential measures the level of imbalance, while stochastic…
This paper focuses on characterizing the energy profile along pathways connecting different regions of configuration space in the context of a prototypical glass model, the pure spherical $p$-spin model with $p=3$. The study investigates…
Deriving emergent patterns from models of biological processes is a core concern of mathematical biology. In the context of partial differential equations (PDEs), these emergent patterns sometimes appear as local minimisers of a…
Upon loading, atomic networks can feature delayed viscoplastic relaxation. However, the effect of composition and structure on such a relaxation remains poorly understood. Herein, relying on accelerated molecular dynamics simulations and…
Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…
Most technologically useful materials are polycrystalline microstructures composed of a myriad of small monocrystalline grains separated by grain boundaries. The energetics and connectivities of grain boundaries play a crucial role in…