ISSN:
1662-8985
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
A thermodynamic analysis of the Ti-Zr-H ternary system has been performed by combiningfirst-principles calculations with the CALPHAD approach. To enable the thermodynamic descriptionof the binary systems, the results from our previous evaluation were adopted for the Ti-H, Zr-H, andTi-Zr systems. The ternary compound, Ti2ZrH4, with an Fd3m-type crystal structure, exists over awide composition range, and the (Ti)2(Zr)1(H,Va)4-type three-sublattice model was applied todescribe its thermodynamic properties. Because of the lack of experimental information available, theenthalpy of formation of the Ti2ZrH4 phase was evaluated using the Full Potential LinearizedAugmented Plane Wave method, and the estimated values were introduced into a CALPHAD-typethermodynamic analysis with some other experimental information. The calculated phase diagramsand the hydrogen isotherms were in good accordance with previous experimental results. Ourcalculations revealed that the ternary compound decomposes into a bcc and gas phase in the vicinityof 1270 K
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/01/40/transtech_doi~10.4028%252Fwww.scientific.net%252FAMR.26-28.989.pdf
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