Deal-Grove Oxidation and Nanoparticle Adhesion - an AFM Study

CoCrFeMnNiAl高熵合金氧化皮附着力的高通量热力学筛选

High-throughput thermodynamic screening of oxide-scale adhesion across the CoCrFeMnNiAl high-entropy alloys

本研究利用宏观原子模型结合McLean和Guttmann模型，高通量筛选CoCrFeMnNiAl高熵合金中五种反应性元素对氧化皮附着力的影响，发现氧化物依赖的排序反转，并确定Co16Cr16Fe16Ni16Al35为最佳抗硫成分。

Effect of thermal treatments in high purity Ar on the oxidation behavior of arc-PVD c-Al0.66Ti0.33N coatings

The effect of temperature in high purity Ar (low oxygen partial pressure) on the oxidation and crystal phase evolution of c-Al0.66Ti0.33N arc-PVD coatings was investigated. High temperature tribology in Ar jet and adhesion behavior of the oxidized coating were addressed. The use of Ar protects the coating from the oxidation reactions and allowed to shed light into the details and paths of the nitride oxidation process. The c-Al0.66Ti0.33N nitrides were slightly oxidized in Ar even at high temperature. The surface chemistry evaluation shows very thin Al- and Ti-based oxide layers formation afte…

Modeling the Initial Stages of Si(100) Thermal Oxidation: An Ab-initio Approach

Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with high-$k$ dielectrics such as HfO$_2$, demanding fabrication of ultra-thin interfacial layers. The classical standard model derived by Deal and Grove accurately describes the oxidation of Si in a progressed stage, however, strongly underestimates growth rates for thin oxide layers. Recent studies report a variety of oxidation mechanisms during the growth of ox…

Pressure-Dependent Layer-by-Layer Oxidation of ZrS2(001) Surface

Understanding oxidation mechanisms of layered semiconducting transition-metal dichalcogenide (TMDC) is important not only for controlling native oxide formation but also for synthesis of oxide and oxysulfide products. Here, reactive molecular dynamics simulations show that oxygen partial pressure controls not only the ZrS2 oxidation rate but also the oxide morphology and quality. We find a transition from layer-by-layer oxidation to amorphous-oxide-mediated continuous oxidation as the oxidation progresses, where different pressures selectively expose different oxidation stages within a given t…

Diffusion-reaction in thermal growth of silicon oxide films on Si

The thermal growth of silicon oxide films on Si in dry O2 is modelled as a dynamical system, assuming that it is basically a diffusion-reaction phenomenon. Relevant findings of the last decade are incorporated, as structure and composition of the oxide/Si interface and O2 transport and reaction at initial stages of growth. The present model departs from the well established Deal and Grove framework (Deal, B.E. and Grove, A. S. General Relationship for the Thermal Oxidation of Silicon, J. Appl. Phys. 36, 3770-3778 (1965)) indicating that its basic assumptions, steady-state regime and reaction b…

氧化对金刚石与二氧化硅滑动时摩擦学性能的影响：来自从头算分子动力学的见解

Effects of Oxidation on the Tribological Properties of Diamond Sliding Against Silica. Insights from Ab initio Molecular Dynamics

本研究利用大规模从头算分子动力学模拟不同取向、氧覆盖度和工况下二氧化硅与金刚石的滑动，揭示氧在满覆盖时减摩耐磨、低覆盖高压下促发原子磨损的双重作用。