Статья

Discovery of the Ternary Nanolaminated Compound<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>Nb</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>GeC</mml:mi></mml:math>by a Systematic Theoretical-Experimental Approach

Per EklundDepartment of Physics, Chemistry, and Biology (IFM), Linköping University, IFM, 581 83 Linköping, Sweden. [email protected]Martin DahlqvistDepartment of Physics, Chemistry, and Biology (IFM), Linköping University, IFM, 581 83 Linköping, SwedenOlof TengstrandDepartment of Physics, Chemistry, and Biology (IFM), Linköping University, IFM, 581 83 Linköping, SwedenLars HultmanDepartment of Physics, Chemistry, and Biology (IFM), Linköping University, IFM, 581 83 Linköping, SwedenJun LuDepartment of Physics, Chemistry, and Biology (IFM), Linköping University, IFM, 581 83 Linköping, SwedenNils NedforsDepartment of Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala, SwedenUlf JanssonDepartment of Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala, SwedenJohanna RosénDepartment of Physics, Chemistry, and Biology (IFM), Linköping University, IFM, 581 83 Linköping, Sweden

2012lv

ABI

Аннотация

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 ∼3.24 Å and 12.82 Å.

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Идентификаторы

DOI: 10.1103/physrevlett.109.035502

Цитирования и источники

Цитирований: 2Использованных источников: 0

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