Discovery of the Ternary Nanolaminated Compound Nb2GeC by a Systematic Theoretical-Experimental Approach
2012 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 109, no 3, 035502- p.Article in journal (Refereed) Published
Since the advent of theoretical materials science some 60 years ago, there has been a drive to predict and design new materials in silicio. Mathematical optimization procedures to determine phase stability can be generally applicable to complex ternary or higher-order materials systems where the phase diagrams of the binary constituents are sufficiently known. Here, we employ a simplex-optimization procedure to predict new compounds in the ternary Nb-Ge-C system. Our theoretical results show that the hypothetical Nb2GeC is stable, and excludes all reasonably conceivable competing hypothetical phases. We verify the existence of the Nb2GeC phase by thin film synthesis using magnetron sputtering. This hexagonal nanolaminated phase has a and c lattice parameters of similar to 3.24 angstrom and 12.82 angstrom.
Place, publisher, year, edition, pages
American Physical Society , 2012. Vol. 109, no 3, 035502- p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-79981DOI: 10.1103/PhysRevLett.109.035502ISI: 000306466900014OAI: oai:DiVA.org:liu-79981DiVA: diva2:544951
Funding Agencies|European Research Council under the European Community|258509|Swedish Research Council (V.R.)||Swedish Foundation for Strategic Research||Swedish Agency for Innovation Systems (VINNOVA) Excellence Center FunMat||2012-08-172012-08-172016-08-31