Related papers: Atomistic insights into solid solution strengtheni…
This work introduces a comprehensive approach to assess the sensitivity of model outputs to changes in parameter values, constrained by the combination of prior beliefs and data. This novel approach identifies stiff parameter combinations…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic method which allows to select the level of resolution at which a fluid is simulated. In this work, we study the consistency of the resulting thermodynamic properties as a…
Precipitation of fine particles into the base material of a metal is a potent strengthening mechanism. This is numerically analyzed within a continuum framework based on a higher order strain gradient plasticity theory and by use of an…
Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…
Surface force apparatus (SFA) and atomic force microscopy (AFM) can measure a force curve between a substrate and a probe in liquid. However, the force curve had not been transformed to the number density distribution of solvent molecules…
The usefulness of glasses, and particularly of metallic glasses, in technological applications is often limited by their toughness, which is defined as the area under the stress vs. strain curve before plastic yielding. Recently toughness…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
DualSPHysics is a weakly compressible smoothed particle hydrodynamics (SPH) Navier-Stokes solver initially conceived to deal with coastal engineering problems, especially those related to wave impact with coastal structures. Since the first…
We present a stochastic simulation method designed to study at an atomic resolution the growth kinetics of compounds characterized by the sp3-type bonding symmetry. Formalization and implementation details are discussed for the particular…
Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known complement, small angle x-ray scattering (SAXS), WAXS targets…
Fast adversarial training (FAT) is beneficial for improving the adversarial robustness of neural networks. However, previous FAT work has encountered a significant issue known as catastrophic overfitting when dealing with large perturbation…
Austenitic stainless steels with low carbon have exceptional mechanical properties and are capable to reduce embrittlement, due to high chromium and nickel alloying, thus they are very attractive for efficient energy production in extreme…
Linear complexions are defect phases that form in the presence of dislocations and thus are promising for the direct control of plasticity. In this study, atomistic simulations are used to model the effect of linear complexions on…
Toughness $\mathcal{T}$ of a brittle polymeric solid can be enhanced by blending another compatible and ductile polymer. While this common wisdom is generally valid, a generic picture is lacking that connects the atomistic details to the…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
Atomistic deformation simulations in the nominally elastic regime are performed for a model binary glass with strain rates as low as $10^{4}$/sec (corresponding to 0.01 shear strain per 1$\mu$sec). A robust elasticity is revealed that…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and…