Computation of Ni-Cr phase diagramvia a combined first-principles quantum mechanical and CALPHAD approach

Autor:	Yi-Der Lee, Kwai S. Chan, Yi-Ming Pan
Rok vydání:	2006
Předmět:	Materials science Field (physics) Computation Alloy Metals and Alloys Thermodynamics Binary number engineering.material Condensed Matter Physics Mechanics of Materials Phase (matter) engineering Quantum CALPHAD Phase diagram
Zdroj:	Metallurgical and Materials Transactions A. 37:2039-2050
ISSN:	1543-1940 1073-5623
DOI:	10.1007/bf02586124
Popis:	A first-principles quantum-mechanical computational code has been used to compute the energy of formation for selected ordered and topologically close-packed (TCP) phases in a Ni-base alloy. The thermodynamic data are incorporated into an existing database for Ni alloys and used in conjunction with the CALPHAD approach to compute the binary Ni-Cr phase diagram. In addition, a thermodynamic model is used to treat long-range ordering and the formation of the Ni2Cr. The phase field for ordering is compared against that predicted by the Thermo-Calc to elucidate possible implications on the long-term phase stability of Ni-base alloys in a nuclear waste repository environment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ad9b6a6d026379a5a868ce6deb5cd0c3 https://doi.org/10.1007/bf02586124 Zobrazit plný text záznamu Full text from SpringerLink