Acta Metallurgica Sinica (English Letters) >
Phase Transition Characters and Thermodynamics Modeling of the Newly-Discovered wII-and Post-Spinel Si3N4 Polymorphs: A First-Principles Investigation
Received date: 2012-08-05
Revised date: 2012-11-08
Online published: 2013-03-14
Supported by
National NaturalScienceFoundation ofChina(Nos. 11005088 and 11105115), the Project of Basic and Advanced Technology of Henan Province of China (No. 112300410021), the Key Project of Henan Educational Committee (No. 12A140010) and the Young Teacher’s Program of XinyangNormalUniversity(No. 2011084).
The equilibrium lattice constants, elastic constants and elastic moduli of wII- and post-spinel Si3N4 have been investigated in the pressure ranges of 0-40 GPa and 160-240 GPa, respectively. These two phases are found to be dynamically stable. The post-spinel phase is one of the strongest materials yet investigated under extreme compressions. Some fundamental properties and phase transition characters are evaluated from the quasi-harmonic approximation. The transition pressures from the γ phase to the post-spinel phase are 152.5 GPa (at 300 K) and 181.8 GPa (at 1500 K). The phase transition pressures of the β→wII andγ→post-spinel transitions increase with the rise of temperature; hence, at higher temperature it requires higher pressure to synthesize post-spinel Si3N4. The heat capacity, thermal expansion and bulk modulus of the new phases are computed as functions of pressure and temperature. The heat capacity of post-spinel Si3N4 is large at high temperature and only weakly pressure dependent.
Key words: First-principles; Nitride; Elastic constant; Phase transition
Benhai YU , Dong CHEN . Phase Transition Characters and Thermodynamics Modeling of the Newly-Discovered wII-and Post-Spinel Si3N4 Polymorphs: A First-Principles Investigation[J]. Acta Metallurgica Sinica (English Letters), 2013 , 26(2) : 131 -136 . DOI: 10.1007/s40195-012-0133-1
[1] D.R.Southworth,R.A.Barton,S.S.Verbridge,B.Llic, A.D. Fe?erman, H.G. Craighead and J.M. Parpia, Phys. Rev. Lett. 102 (2009)225503.
/
| 〈 |
|
〉 |