Universal stabilizing mechanism for transition-metal polytetrahedrally packed phases

Rob Phillips, A. E. Carlsson

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

We describe the electronic factors leading to structural stability in the class of transition-metal alloys exhibiting polytetrahedral packing (PTP). In a cluster expansion for the total energy, the lowest-order terms which obtain the correct chemical trends correspond to angular forces. These contain an energetic penalty for four-body clusters with 90°angles. Such clusters are uniformly absent in the PTP phases. The four-body contribution is roughly structure independent within the PTP class.

Original languageEnglish
Pages (from-to)3345-3350
Number of pages6
JournalPhysical Review B
Volume42
Issue number6
DOIs
StatePublished - 1990

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