Project

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Predicting cluster assembled materials

English title Predicting cluster assembled materials
Applicant Goedecker Stefan
Number 153658
Funding scheme Project funding
Research institution Departement Physik Universität Basel
Institution of higher education University of Basel - BS
Main discipline Material Sciences
Start/End 01.04.2014 - 30.04.2016
Approved amount 196'755.00
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All Disciplines (2)

Discipline
Material Sciences
Condensed Matter Physics

Keywords (1)

materials discovery

Lay Summary (German)

Lead
Simulation von Materialien die aus Clustern bestehenWir haben Algorithmen entwickelt, die es erlauben auf dem Computer eine viel groessere Anzahl von Strukturen zu generieren als es experimentell moeglich waere. Diese Materialien habe oft bei gleicher Stochiometrie oft voelliig andere Eigenschaften als die bekannten Strukturen. Es ist zu erwarten, dass unter diesen Strukturen auch neue Materialien sind mit nuetzlichen Eigenschaften fuer wichtige Technologien wie z.B. im Bereich der Wasserstoff Speicherung. In diesem Project sollen vorallem Materialien studiert werden deren Bausteine nicht einzelne Atome sondern Cluster sind.
Lay summary
Wir haben Algorithmen entwickelt, die es erlauben auf dem Computer eine viel groessere Anzahl von Strukturen zu generieren als es experimentell moeglich waere. Diese Materialien habe oft bei gleicher Stochiometrie oft voelliig andere Eigenschaften als die bekannten Strukturen. Es ist zu erwarten, dass unter
diesen Strukturen auch neue Materialien sind mit nuetzlichen Eigenschaften fuer wichtige Technologien wie z.B. im Bereich der Wasserstoff Speicherung. In diesem Project sollen vorallem Materialien studiert werden deren Bausteine nicht einzelne Atome sondern Cluster sind.  
Direct link to Lay Summary Last update: 09.04.2014

Responsible applicant and co-applicants

Employees

Publications

Publication
Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure
Flores-Livas José A., Sanna Antonio, Drozdov Alexander P., Boeri Lilia, Profeta Gianni, Eremets Mikhail, Goedecker Stefan (2017), Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure, in Physical Review Materials, 1(2), 024802-024802.
The Elephant in the Room of Density Functional Theory Calculations
Jensen Stig Rune, Saha Santanu, Flores-Livas José A., Huhn William, Blum Volker, Goedecker Stefan, Frediani Luca (2017), The Elephant in the Room of Density Functional Theory Calculations, in The Journal of Physical Chemistry Letters, 8(7), 1449-1457.
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
Flores-Livas José A., Amsler Maximilian, Heil Christoph, Sanna Antonio, Boeri Lilia, Profeta Gianni, Wolverton Chris, Goedecker Stefan, Gross E. K. U. (2016), Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure, in Physical Review B, 93(2), 020508-020508.
Reproducibility in density functional theory calculations of solids
Lejaeghere K et al. (2016), Reproducibility in density functional theory calculations of solids, in Science, 351(6280), 1415-U81.

Collaboration

Group / person Country
Types of collaboration
Dr. Luigi Genovese, ESRF, Grenoble France (Europe)
- Publication
Dr. Tom Lenosky, Ohio state university United States of America (North America)
- Publication
Dr. Yoshitaka Tateyama, NIST, Tsukuba Japan (Asia)
- Publication
Prof. Miguel Marquez, University Lyon France (Europe)
- Publication
Dr. Thierry Deutsch, CEA Grenoble France (Europe)
- Publication
Prof. C. Umrigar, Cornell university United States of America (North America)
- Publication
Prof. Dilip Kanhere, Pune university India (Asia)
- Publication

Associated projects

Number Title Start Funding scheme
165554 Structure and dynamics of materials based on advanced electronic structure calculations 01.05.2016 Project funding

Abstract

The number of possible materials which can be assembled out of cluster based superatoms is much larger than the number of materials whose building blocks are ordinary atoms. It is most likely that such new materials will be highly useful for numerous technological application such as hydrogen storage. The relatively small number of cluster assembled materials known at present has in most cases been found by human intuition together with trial and error based experiments. Given the recent progress in theoretical structure prediction methods it should now be possible to search for such materials in a systematic way by computer simulations. By an extensive screening of a very large number of structural ground states of neutral and ionized clusters of various compositions we will in a first step identify superatoms. i.e. suitable structural building blocks for cluster assembled materials. In a second step we will then explore what kind of materials can be constructed out of these building blocks. To obtain highly reliable predictions, all this work will be done using highly accurate density functional theory.
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