Phase stabilities and decomposition mechanism in the Zr–Si–N system studied by combined ab initio DFT and thermodynamic calculation

The total energy, lattice constant, bulk modulus and its first derivative of stable binary face-centered cubic (fcc)-ZrN, hexagonal close-packed (hcp)(β)-Si 3N 4, and unstable hcp-Zr 3N 4 and fcc-SiN, as well as the total energy and lattice constant of the ternary fcc(NaCl)- and hcp(β)-Zr 1− x Si x...

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Bibliographic Details
Published in:	Acta materialia Vol. 59; no. 1; pp. 297 - 307
Main Authors:	Sheng, S.H., Zhang, R.F., Veprek, S.
Format:	Journal Article
Language:	English
Published:	Kidlington Elsevier Ltd 2011 Elsevier
Subjects:	Applied sciences Entropy Exact sciences and technology Interaction parameters Mathematical analysis Metals. Metallurgy Nanocomposites Phase segregation Phase stability Segregations Silicon Solid solutions Spinodal Zirconium ZrN Zr–Si–N Spinodal Nanocomposites Zr–Si–N Phase segregation ZrN Stability Segregation Composite material Mechanism Phase decomposition Thermodynamics Zr-Si-N Calculation Nanocomposite Microstructure
Online Access:	Get full text
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