Related papers: Data-Driven Prediction of Complex Crystal Structur…
The emergence of deep learning has brought the long-standing goal of comprehensively understanding and exploring crystalline materials closer to reality. Yet, universal exploration across all elements remains hindered by the combinatorial…
Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…
Standard stellar evolution model predicts a severe depletion of lithium (Li) abundance during the first dredge up process (FDU). Yet a small fraction of giant stars are still found to preserve a considerable amount of Li in their…
We examine the internal structure of solar-like stars in detail between 0.8 and 1.4M Sun and during pre-main sequence phase. Recent opacity computations of OPAL along with a new hydrodynamical mixing process have been considered. We also…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…
In the context of calling for low carbon emissions, lithium-ion batteries (LIBs) have been widely concerned as a power source for electric vehicles, so the fundamental science behind their manufacturing has attracted much attention in…
Distributions of potential and lithium content inside lithium ion batteries highly affects their performance and durability. An increased heterogeneity of the lithium distribution is expected in thick electrodes with high energy densities…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
The existence of a 'crossover region' in glass-forming liquids has long been considered as a general phenomenon that is as important as the glass transition. One potential origin for the crossover behavior is a liquid-to-liquid phase…
Structural defects control the kinetic, thermodynamic and mechanical properties of glasses. For instance, rare quantum tunneling two-level systems (TLS) govern the physics of glasses at very low temperature. Because of their extremely low…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
Silicon offers great promise as a potential anode active material and the optimum alternative to lithium metal in all-solid-state lithium-ion batteries. However, its practical application is limited by severe volume expansion (~300%) during…
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical definition of electrides is based upon topological criteria…
Optimization of the formation step in lithium-ion battery manufacturing is challenging due to limited physical understanding of solid electrolyte interphase formation and the long testing time (~100 days) for cells to reach the end of life.…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
Lithium abundances have been determined in more than 100 metal-poor halo stars both in the field and in clusters. From these data we find trends of Li with both temperature and metallicity and a real dispersion in Li abundances in the Spite…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…