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Using ab initio calculations and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in Ni-based solid-solution alloys: Ni_{0.5}Co_{0.5}, Ni_{0.5}Fe_{0.5}, Ni_{0.8}Fe_{0.2}…
The critical resolved shear stress of an Al 4 wt. \% Cu alloy containing a homogeneous distribution of $\theta''$ precipitates was determined by means of dislocation dynamics simulations. The size distribution, shape, orientation and volume…
Spontaneous liquid-liquid phase separation is commonly understood in terms of phenomenological mean-field theories. These theories correctly predict the structural features of the fluid at sufficiently long time scales and wavelengths.…
We present a statistical fragmentation study of doubly charged alkali (Li, Na, K) and antimony clusters. The evaporation of one charged trimer is the most dominant decay channel (asymmetric fission) at low excitation energies. For small…
When metals are plastically deformed, the total density of dislocations increases with strain as the microstructure is continuously refined, leading to the strain hardening behavior. Here we report the fundamental role played by the…
Collisions between amorphous Fe nanoparticles were studied using molecular-dynamics simulation. For head-on collisions of nanoparticles with radii $R =$ 1.4 nm, $R =$ 5.2 nm, and $R =$ 11 nm, sticking was observed at all simulated…
The influence of an external field acting differently on the two constituents of a binary colloidal mixture performing Brownian dynamics is investigated by computer simulations and a simple theory. In our model, one half of the particles…
The collapse of dense cores with different metallicities is studied by hydrodynamical calculations coupled with detailed chemical and radiative processes. For this purpose, we construct a simple chemical network with non-equilibrium…
Recent experiments by Kiritani et al. have revealed a surprisingly high rate of vacancy production during high-speed deformation of thin foils of fcc metals. Virtually no dislocations are seen after the deformation. This is interpreted as…
During plastic deformation, metals change shape while continuously becoming stronger. The microscopic origin of these processes lies in the proliferation and movement of line defects, dislocations, and the subsequent self-organisation and…
The presence of thermal gradients in alloys often leads to non-uniformity in concentration profiles, which can induce the thermomigration of microstructural features such as precipitates. To investigate such microstructural changes, we…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometer-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques…
The dynamics of dislocations is reported to exhibit glassy properties. We study numerically various versions of 2d edge dislocation systems in the absence of externally applied stress. Two types of glassy behavior are identified: (i)…
The propagation of dislocations in random crystals is evidenced to be governed by atomic-scale avalanches whose the extension in space and the time intermittency characterizingly diverge at the critical threshold. Our work is the very first…
High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…
At the nanometric scale, the synthesis of a random alloy (i.e. without phase segregation, whatever the composition) by chemical synthesis remains a not easy task, even for simple binary type systems. In this context, a unique approach based…
The secondary phase, such as Ni$_3$Al-based $L1_2$ $\gamma^\prime$, is crucially important for precipitation strengthening of superalloys. Composition-structure-property relations provide useful insights for guided alloy design. Here we use…
A generalized line tension model has been developed to estimate the critical resolved shear stress in precipitation hardened alloys. The model is based in previous line tension models for regular arrays of either impenetrable or shearable…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…