相关论文: Engineering Work Function to Stabilize Metal Oxide…
Thermalization processes degrade the states of any working medium, turning any initial state into a passive state from which no work can be extracted. Recently, it has been shown that this degradation can be avoided if two identical…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…
Reactive metal electrodes (Nb, Ti, Cr, Ta, and Hf) are shown to play an important role in controlling the volatile switching characteristics of metal/Nb2O5/Pt devices. In particular, devices are shown to exhibit stable threshold switching…
Metal hydrides can be tuned to have a diverse range of properties and find applications in hydrogen storage and superconductivity. Finding methods to control the synthesis of hydrides can open up new pathways to unlock novel hydride…
The present research work is focused on the effect of activation procedure on the hydrogen absorption-desorption properties of new rare earth transition metal compound based on Sm(Co0.6Fe0.2Zr0.16B0.04)7.5 composition. Crystal structure and…
Fossil-free ironmaking is indispensable for reducing massive anthropogenic CO2 emissions in the steel industry. Hydrogen-based direct reduction (HyDR) is among the most attractive solutions for green ironmaking, with high technology…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
MXenes, a family of two-dimensional transition metal carbides and nitrides, have various tunable physical and chemical properties. Their diverse prospective applications in electronics and energy storage devices have triggered great…
Thermoelectric (TE) generators can directly convert heat into electricity, but their performance is often constrained by limited temperature gradients. Here it is shown that width-modulated metamaterials with constrictions and expansions…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
Recent researches in thermal energy harvesting have revealed the remarkable efficiency of thermionic energy converters comprising very low work function electrodes. From room temperature and above, this kind of converter could supply low…
Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for…
Intensity of positron reemission from a metal is related to its work function. This property is dependent on temperature and can be modified with temperature control. In this article a simple model is proposed to explain and predict the…
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen…
When H, the lightest, smallest and most abundant atom in the universe, makes its way into a high-strength alloy (>650 MPa), the material's load-bearing capacity is abruptly lost. This phenomenon, known as H embrittlement, was responsible…