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Stability of binary and ternary M23C6 carbides from first principles

✍ Scribed by Medvedeva, N.I.; Van Aken, D.C.; Medvedeva, J.E.


Book ID
127375070
Publisher
Elsevier Science
Year
2015
Tongue
English
Weight
765 KB
Volume
96
Category
Article
ISSN
0927-0256

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Structural arrangements of the ternary m
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The structural arrangements of the ternary metal borocarbides MB 2 C 4 (M ΒΌ Mg, Ca; La and Ce) are investigated using densityfunctional theory (DFT) calculations within the generalized gradient approximation (GGA). Results indicate that these compounds adopt a layered structure consisting of graphit