Related papers: Progress, challenges and perspectives of computati…
Review paper on computer simulations of the dynamics of supercooled silica.
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
All-solid-state batteries are seen as promising candidates to replace conventional batteries with liquid electrolytes in many applications. However, they are not yet feasible for many relevant applications. One particular question of…
Since the first proof-of-concept demonstrations of photoluminescence-based optical refrigeration, solid-state laser cooling has developed into a credible competitor to conventional cryogenic technologies. Solid-state laser cooling continues…
Solid state lithium- and sodium-ion batteries utilize solid ionicly conducting compounds as electrolytes. However, the ionic conductivity of such materials tends to be lower than their liquid counterparts, necessitating research efforts…
We present a comparative ab initio computational study of sodium and lithium storage in amorphous (glassy) carbon (a-C) vs. graphite. Amorphous structures are obtained by fitting stochastically generated structures to a reference radial…
Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
Review paper on computer simulations of the structure of amorphous silica.
The incorporation of ceramics into polymers, forming solid composite electrolytes (SCEs) leads to enhanced electrical performance of all-solid-state lithium metal batteries. This is because the dispersed ceramics particles increase the…
Computational screening of battery electrolyte components is an extremely challenging task because very complex features like solidelectrolyte-interphase (SEI) formation and graphite exfoliation need to be taken into account at least at the…
All-solid-state lithium-ion batteries have renewed interest in high-performance solid electrolytes. Li3PS4 (Li2S-P2S5) glasses are among the most studied due to their high ionic conductivity, traditionally ascribed to rotational motion of…
The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…
Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…
Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these…