Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for the nontrivial form of the Kohn-Sham potential in between the two fragments for the dissociation of a single bond. We show that the numerical calculations for a one-dimensional two-electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e., independent of the details of the two fragments.We acknowledge funding by the Spanish MEC (Grant No. FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (Grant No. IT-319-07), and the European Community through e-I3 ETSF project (Grant Agreement No. 211956).Peer reviewe

The Materials Research Platform: Defining the Requirements from User Stories

A recent meeting focused on accelerated materials design and discovery examined user requirements for a general, collaborative, integrative, and on-demand materials research platform

Expanite - en ny proces til at opnå slidbestandige rustfrie ståloverflader

I denne artikel præsenteres en nyligt udviklet patentansøgt proces, kaldet Expanite, til overflademodificering af rustfrit stål. Processen baserer sig på, at den yderste overflade af det rustfrie stål oplegeres med nitrogen og/eller kulstofatomer. Herved opnås meget favorable materialeegenskaber med hensyn til specielt slid og korrosion. Det anticiperes, at denne proces kan imødekomme problemer relateret til hygiejniske overflader, hvor rustfrit stål er meget anvendt

Autonomous intelligent agents for accelerated materials discovery

We present an end-to-end computational system for autonomous materials discovery. The system aims for cost-effective optimization in large, high-dimensional search spaces of materials by adopting a sequential, agent-based approach to deciding which experiments to carry out. In choosing next experiments, agents can make use of past knowledge, surrogate models, logic, thermodynamic or other physical constructs, heuristic rules, and different exploration–exploitation strategies. We show a series of examples for (i) how the discovery campaigns for finding materials satisfying a relative stability objective can be simulated to design new agents, and (ii) how those agents can be deployed in real discovery campaigns to control experiments run externally, such as the cloud-based density functional theory simulations in this work. In a sample set of 16 campaigns covering a range of binary and ternary chemistries including metal oxides, phosphides, sulfides and alloys, this autonomous platform found 383 new stable or nearly stable materials with no intervention by the researchers

Abstracts of the 6th FECS Conference 1998 Lectures

International audienc