相关论文: Effect of W in Cu-Zr-W thin films: Molecular dynam…

Metallic glasses deform elastically under stress. However, the atomic-level origin of elastic properties of metallic glasses remain unclear. In this paper using {\em ab initio} molecular dynamics simulations of the Cu$_{50}$Zr$_{50}$…

The oxidation behavior of W-Zr thin-film metallic glasses (TFMGs) with 32, 48 and 61 at.% Zr, prepared by dc magnetron co-sputtering, was comprehensively studied after annealing in synthetic air. The study focuses on the effect of the…

The non-equilibrium atom-by-atom growth of Cu-rich Cu-Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid…

Molecular dynamics simulations are often used to study sputtering and thin film growth. Compressive stresses in these thin films are generally assumed to be caused by a combination of forward sputtered (peened) built-in particles and…

In this work, the single-component Cu metallic glass was fabricated by the physical vapor deposition on the Zr (0001) crystal substrate at 100 K using the classical molecular dynamic simulation. The same deposition process was performed on…

We have implemented a complex network description for metallic glasses, able to predict the elasto-plastic regime, the location of shear bands and the statistics that controls the plastic events that originate in the material due to a…

The effect of oscillatory shear deformation on the fatigue life, yielding transition, and flow localization in metallic glasses is investigated using molecular dynamics simulations. We study a well-annealed Cu-Zr amorphous alloy subjected…

We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…

Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…

Zr-Cu-Al alloys belong to a commercially important family of CuZr-based alloys that form bulk metallic glasses on microalloying of Al. However, the identification of compositions with good glass-forming ability and desirable properties from…

Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…

Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…

We investigate multi-component metallic glass systems using a hybrid Molecular Dynamics (MD) and Variance-Constrained Semi-Grand Canonical approach. This method enables us to generate samples with properties consistent with experimental…

The interaction of shear bands with crystalline nanoprecipitates in Cu-Zr-based metallic glasses is investigated by a combination of high-resolution TEM imaging and molecular-dynamics computer simulations. Our results reveal different…

We present a shear-transformation-zone (STZ) theoretical analysis of molecular-dynamics simulations of a rapidly sheared metallic glass. These simulations are especially revealing because, although they are limited to high strain rates,…

Thin films of Cu-W-O ternary compounds were fabricated via DC magnetron co-sputtering from Cu and W metallic targets under controlled oxygen partial pressures, followed by thermal annealing. Low-oxygen conditions favored the formation of a…

Reflection and implantation of low energy helium (He) ions by tungsten (W) substrate are studied using molecular dynamics (MD) simulations. Motivated by the ITER divertor design, our study considers a range of W substrate temperatures (300…

Residual stress engineering is very widely used in the design of new advanced lightweight materials. For metallic glasses the attention has been on structural changes and rejuvenation processes. High energy scanning X-ray diffraction strain…

In this paper, we present a thorough stress analysis of the Cu-Zr metallic-glass composite with embedded B2 particles subject to a martensitic transformation. Within the framework of the Eshelby theory, we are able to explain, in a…

The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…