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The Phase Boundary Between β-Si3N4 and γ-Si3N4 at Elevated Temperatures and Pressures

Published online by Cambridge University Press:  01 February 2011

Atsuchi Togo  and
Peter Kroll
Atsuchi Togo
Affiliation:
[email protected], RWTH Aachen, Inorganic Chemistry, Aachen, 52056, Germany
Peter Kroll
Affiliation:
[email protected], University of Texas at Arlington, Chemistry and Biochemsitry, 700 Planetarium Pl, Arlington, TX, 76019, United States
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Abstract

The phase boundary between β-Si3N4 and γ-Si3N4 is investigated at high-pressure and high-temperature using first-principles lattice dynamics calculations within the quasi-harmonic approximation. We find a positive slope of the phase boundary. It turns out that the thermal expansion of the spinel-type γ-phase is larger than that of the phenacite-type β-phase. On the other side, pressure affects more the volume of β-Si3N4 than of γ-Si3N4, reflected in the higher bulk modulus of γ-Si3N4. The origin of the different temperature behavior of these phases, consequently, goes along with a larger volume dependence of the zero point energy in γ-Si3N4 in comparison to β-Si3N4.

Keywords

nitridesimulationphase transformation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1040: Symposium Q – Nitrides and Related Bulk Materials , 2007 , 1040-Q09-25
Copyright
Copyright © Materials Research Society 2008

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