Related papers: Mechanisms for the decomposition and dehydrogenati…
Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…
We report first-principles density functional theory studies of native defects in lithium borohydride (LiBH$_{4}$), a potential material for hydrogen storage. Based on our detailed analysis of the structure, energetics, and migration of…
First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…
We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing magnetically confined fusion reactors. We perform…
The performances of lithium-ion batteries are set by the electrodes materials capacity to exchange lithium ions and electrons faster and reversibly. To this goal Ni-rich layered metal oxides, especially LiNiO2, are attractive electrode…
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
A first-principle study of the formation and migration of native defects in LiH, a material of interest in hydrogen storage and lithium-ion batteries, has recently been published. Their results are found here to be of key-importance to…
Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
We investigate the influence of Br$^-$/S$^{2-}$ site-exchange on lithium diffusion in the agyrodite-type solid electrolyte Li$_6$PS$_5$Br by ab-initio molecular dynamics simulations. Based on the calculated trajectories a new mechanism for…
Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces between lithium phosphorous oxynitride ("LiPON") solid electrolyte…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel Li(x)Mn(2)O(4) (001) surfaces, the subsequent Mn dissolution into the organic…