相关论文: Void Growth in BCC Metals Simulated with Molecular…

Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials. Their effects are important and wide-reaching, and range from increased chemical reactivity to enhanced mechanical…

Understanding the role of confinement while crystallizing nanocrystals is very relevant for predicting their structure and physical properties. With this aim we perform Langevin dynamics simulations of nanocrystals of the model system of…

Materials for extreme environments require high strength yet ductile to tolerate catastrophic damage. Face-centered cubic (FCC) metals are typically ductile under stress, but single-crystal FCC iridium exhibits intrinsically brittle,…

The growth of ballistic aggregates on deterministic fractal substrates is studied by means of numerical simulations. First, we attempt the description of the evolving interface of the aggregates by applying the well-established…

Fractal patterns are observed in computational mechanics of elastic-plastic transitions in two models of linear elastic/perfectly-plastic random heterogeneous materials: (1) a composite made of locally isotropic grains with weak random…

We analyze the isotropic compaction of mixtures composed of rigid and deformable incompressible particles by the non-smooth contact dynamics approach (NSCD). The deformable bodies are simulated using a hyper-elastic neo-Hookean constitutive…

Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and…

We study a class of models for brittle fracture: elastic theory models which allow for cracks but not for plastic flow. We show that these models exhibit, at all finite temperatures, a transition to fracture under applied load similar to…

Precise stoichiometry control in single-crystal growth is essential for both technological applications and fundamental research. However, conventional growth methods often face challenges such as non-stoichiometry, compositional gradients,…

Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of…

We study a quasi-two-dimensional macroscopic system of magnetic spherical particles settled on a shallow concave dish under a temporally oscillating magnetic field. The system reaches a stationary state where the energy losses from…

Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…

Fractal structures pervade nature and are receiving increasing engineering attention towards the realization of broadband resonators and antennas. We show that fractal resonators can support the emergence of high-dimensional chaotic…

Alloying metals with other elements is often done to improve the material strength or hardness. A key microscopic mechanism is precipitation hardening, where precipitates impede dislocation motion, but the role of such obstacles in…

We develop a model for the metal enrichment of the intracluster medium (ICM) that combines a cosmological non-radiative hydrodynamical N-Body/SPH simulation of a cluster of galaxies, and a semi-analytic model of galaxy formation. The novel…

Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular…

We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the Embedded Atom…

The population dynamics of single- and bi-exciton states in semiconductor nanocrystals is modeled numerically in the presence of Coulomb coupling between single- and two-exciton states and a dissipation channel in order to study the…

Neutron irradiation in structural alloys promotes defect clustering, which suppresses plasticity and triggers a ductile-to-brittle transition (DBT), a key degradation mechanism limiting fracture resistance in nuclear materials. This study…

Hexagonal close-packed (hcp) titanium exhibits a complex temperature-dependent mechanical response that is central to its use in structural applications. We employ large-scale molecular dynamics simulations to investigate the…