Publication details
Ab initio analysis of energetics of sigma-phase formation in Cr-based systems
| Authors | |
|---|---|
| Year of publication | 2001 |
| Type | Article in Periodical |
| Magazine / Source | Physical Review B |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | Ab initio calculations; thermodynamics; transition metals; iron; chromium; cobalt; energy of formation |
| Description | A theoretical approach to the explanation of experimentally determined positive enthalpy of formation in Cr-based sigma-phases is presented. It turns out that the energy of formation of sigma-phases in Cr-Co and Cr-Fe systems is found to be negative taking the pure components in sigma-phase structure as the standard states. Our treatment represents a first step to a model of an explanation of the stability of the sigma-phase. |
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