Related papers: Understanding Magnesium Dissolution through Machin…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Mg-based alloys are industrially used for structural applications, both as solid solutions alloys and as composites containing intermetallic compounds. However, a further development in terms of mechanical properties requires the…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment…
Magnesium (Mg) and its alloys have a great potential as structural materials due to their beneficial combination of high strength to weight ratio, high thermal conductivity and good machinability. However, few literatures about Mg coatings…
Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is essential for advancing clean energy technologies such as H transport, storage, and nuclear fusion applications. However, the vast compositional space…
The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we…
Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…
Magnesium and its alloys are the most investigated materials for solid-state hydrogen storage in the form of metal hydrides, but there are still unresolved problems with the kinetics and thermodynamics of hydrogenation and dehydrogenation…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
Metasurface-based color display and holography have greatly advanced the state of the art display technologies. To further enrich the metasurface functionalities, recently a lot of research endeavors have been made to combine these two…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
1.8 micrometer-thick magnesium hydride films were synthesized in a single-step process by reactive plasma-assisted sputtering. The MgH2 thin films, which were deposited on two types of flexible surfaces (namely graphite and polyimide foils)…
Ferromagnetic films of L10-ordered MnGa have shown promise not only in the applications in ultrahigh-density magnetic recording and spintronic memories, oscillators, and sensors, but also in controllable studies of novel electrical…
Once the magnesium alloy was implanted in the body, it was immediately covered with plasma proteins. The coated alloy surface promoted the adsorption and growth of osteoblasts. Herein, in vitro biological reactions of the ZK60 and AZ31…