Interatomic distances in the stable and metastable bcc and omega structures of the transition metals: analysis of experimental and theoretical trends and correlations with Pauling’s bond lengths

AURELIO, G.; A. FERNÁNDEZ GUILLERMET

JOURNAL OF ALLOYS AND COMPOUNDS

Elsevier

Lugar: Amsterdam; Año: 1999 vol. 292 p. 31 - 37

0925-8388

The name omega (V) phase refers to a high-pressure modification of the transition metals (TMs) Ti, Zr, and Hf. In alloys of Ti, Zr and Hf with other TMs, the V phase can be formed and retained metastably at room temperature by quenching the bcc structure, which is usually the stable high-temperature phase in these alloy systems. As a part of a long-term research program on the structural and bonding properties of TM phases, we present in this paper a detailed analysis of the shortest interatomic distances (SIDs) of the stable and metastable bcc and V structures of the 3d, 4d and 5d TMs, as well as the connections between these and the single-bond length D(1) entering into Pauling’s classical bond length vs. bond number relation (BLBNR). The analysis involves an extensive database including experimental data, very recent ab initio calculations, and new predictions based on the BLBNR for the bcc phase of the TMs. Our results lend support to early suggestions by Jamieson of the existence of a correlation between D(1) and the SID of the V phase of Ti and Zr.We also find that, for most TMs, D(1) and the SID of the V structure differ by less than about 2%, which implies that the Jamiesoncorrelation might be considered as a reasonably accurate first approximation in estimating IDs and lattice parameters for unknown V phases of the TMs.