相关论文: Exploring Solute Behavior and Texture Selection in…
We investigate the effect of solute drag on grain growth (GG) kinetics in olivine-rich rocks through full field and mean field modelling. Considering a drag force exerted by impurities on grain boundary migration allows reconciling…
In Part I of this work, we proposed a stochastic model describing solute interactions with stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems. The model reproduces nonlinear GB dynamics, solute…
Twinning induced plasticity (TWIP) steels are high strength metallic materials with potential for structural components in e.g. automotive applications. However, they are prone to hydrogen embrittlement (HE) and galvanic corrosion. We…
In this paper we report structural and optical properties of Magnesium substituted Zinc Oxide (Zn1-xMgxO) nanocrystals (~10-12nm) synthesized by low temperature route. In the low temperature synthesis route it was possible to reach x = 0.17…
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…
(Abridged abstract) Alloyed MgB2 differs from pure forms in that diffusion is needed to distribute the alloying elements homogeneously. Williamson-Hall analyses of x-ray diffraction peaks showed that Mg1-xAlxB2 samples made by a typical…
Dilute Mg-Zn wires are of great interest for biodegradable small-bone fixation, as magnesium degradation can support bone-related processes, while low zinc additions may provide biological benefits without compromising biocompatibility. In…
Al$_x$Ga$_{1-x}$N materials have become increasingly important for electronics in radiation environments due to their robust properties. In this work, we aim to investigate the atomistic mechanisms of radiation-induced damage in AlGaN…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
The future of space exploration and human settlement beyond Earth hinges on a deeper understanding of in space manufacturing processes. The unique physical conditions and scarcity of experimental data demand robust computational models to…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
In the present work, we perform a systematic investigation on p-type codoping in (Ga,Mn)As. Through gradually increasing Zn doping concentration, the hole concentration increases, which should theoretically lead to an increase of the Curie…
The influence of Sn alloying additions on the aqueous passivation behavior of Cu-Al alloys was revisited and found to function as a new third element effect in acidified 0.1 M Na2SO4 solution. The role of each element during the process of…
Zn induced liquid metal embrittlement (LME) is a major concern in particular for advanced high strength steels, which often contain a significant amount of austenite compared to established steel grades. Using density functional theory…
Complexions are phase-like interfacial features that can influence a wide variety of properties, but the ability to predict which material systems can sustain these features remains limited. Amorphous complexions are of particular interest…
Understanding the role that structure plays in the dynamical arrest observed in glassy systems remains an open challenge. Over the last decade, machine learning (ML) strategies have emerged as an important tool for probing this…
The microstructural stability and mechanical properties of superalloys at high temperatures are significantly influenced by the composition and nature of the solutes they contain. Most of the alloys with high solvus temperature have higher…
Molecular dynamics simulations are used to investigate strain localization in a model nanocrystalline metal. The atomic mechanisms of such catastrophic failure are first studied for two grain sizes of interest. Detailed analysis shows that…
The effect of grain size, easy magnetization axis and anisotropy constant distributions in the irreversible magnetic behavior of granular alloys is considered. A simulated granular alloy is used to provide a realistic grain structure for…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…