Explaining stability of transition metal carbides - And why TcC does not exist

Qinggao Wang, Konstantin E. German, Artem R. Oganov, Huafeng Dong, Oleg D. Feya, Ya V. Zubavichus, V. Yu Murzin

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

We analyze the formation of transition metal (TM) carbides, as determined by the strength of TM-TM and TM-C bonds, as well as lattice distortions induced by C interstitials. With increasing filling of the d-band of TMs, TM-C bonds become increasingly weak from the left of the periodic table to the right, with fewer and fewer C atoms entering the TMs lattice. Technetium (Tc) turns out to be a critical point for the formation of carbides, guiding us to resolve a long-standing dispute. The predicted Tc carbides, agreeing with measured X-ray absorption spectra, should decompose to cubic Tc and graphite above 2000 K. Consequently, we show that what has been claimed as TcC (with rocksalt structure) is actually a high-temperature cubic phase of elemental technetium.

Original languageEnglish
Pages (from-to)16197-16202
Number of pages6
JournalRSC Advances
Volume6
Issue number20
DOIs
Publication statusPublished - 2016

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