Shock Hugoniot phase transition of SiC

The study of structural phase transition (SPT) for Silicon carbide (SiC) under simultaneous high pressure and temperature conditions to mimic the earth core condition. Since complete ab initio calculations are, usually, accurate only at ambient condition, some simple approximate schemes have been em...

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Bibliographic Details
Main Authors: Vahora, A Y, Chaudhari Prakruti, Joshi, R H, Bhatt, N K, Thakore, B Y
Format: Conference Proceeding
Language:English
Subjects:
Approximation
Density functional theory
Earth core
Hugoniot curves
Mathematical models
Phase transitions
Silicon carbide
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Summary:The study of structural phase transition (SPT) for Silicon carbide (SiC) under simultaneous high pressure and temperature conditions to mimic the earth core condition. Since complete ab initio calculations are, usually, accurate only at ambient condition, some simple approximate schemes have been employed to examine materials behaviors at such extreme conditions. In this regard, tight-binding energy model within the second-moment approximation (TBSMA) is used to calculate SPT and shock Hugoniot pressure volume relation for SiC. The parameters of the model for both (B3 and B1) phases were calculated using the self-consistent plane-wave pseudopotential density functional theory (PW-DFT) within the generalized gradient approximation (GGA).
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4872499