Theoretical approaches for studying anisotropic negative thermal expansion: A case of cordierite

First-principles approaches on reproduction of negative and anisotropic thermal expansion of ceramics were examined. We have tested quasi-harmonic free-energy calculation and molecular dynamics (MD) simulation including lattice change based on the density functional theory. For intuitive understandi...

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Veröffentlicht in:	Journal of the Ceramic Society of Japan 2016/06/01, Vol.124(6), pp.744-749
Hauptverfasser:	TOKIZONO, Takero, TSURU, Yusuke, ATSUMI, Teruo, HOSOKAWA, Norikazu, OHNUMA, Toshiharu
Format:	Artikel
Sprache:	eng ; jpn
Schlagworte:	Anisotropic thermal expansion Cordierite First-principles calculation Free energy Molecular dynamics simulation Quasi-harmonic approximation
Online-Zugang:	Volltext
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