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2007 ◽  
Vol 75 (10) ◽  
Author(s):  
N. A. Zarkevich ◽  
Teck L. Tan ◽  
D. D. Johnson
Keyword(s):  
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First Principles ◽  
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Rapid Design ◽  
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Phase diagrams and mechanical properties of TiC-SiC solid solutions from first-principles

Calphad ◽  
2019 ◽  
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pp. 101643 ◽  
Author(s):  
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V.I. Ivashchenko ◽  
P.E.A. Turchi ◽  
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Phase Diagrams ◽  
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First Principles

scholarly journals Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles

2019 ◽  
Vol 21 (24) ◽  
pp. 12859-12871 ◽  
Author(s):  
Yang Li ◽  
Jie Yang ◽  
Yi-An Zhu ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
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Phase diagrams of epitaxialPb(Zr,Ti)O3ultrathin films from first principles

2009 ◽  
Vol 80 (13) ◽  
Author(s):  
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I. Ponomareva ◽  
L. Bellaiche
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ChemInform Abstract: A Model to Compute Phase Diagrams in Oxides with Empirical or First- Principles Energy Methods and Application to the Solubility Limits in the CaO-MgO System.

ChemInform ◽  
2010 ◽  
Vol 27 (49) ◽  
pp. no-no
Author(s):  
P. D. TEPESCH ◽  
A. F. KOHAN ◽  
G. D. GARBULSKY ◽  
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Keyword(s):  
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First Principles ◽  
Energy Methods
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