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Computational Modeling and Structure Visualization of Ni2X3 ( X= Cr, Ti, W, Co and C ) Structure Type Possibility of Cast Ni-Base Superalloy | Abstract
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Journal of Computational Methods in Molecular Design

Abstract

Computational Modeling and Structure Visualization of Ni2X3 ( X= Cr, Ti, W, Co and C ) Structure Type Possibility of Cast Ni-Base Superalloy

Author(s): Khaled M. Elsabawy, Nader H. Elbagoury and Mohamed A. A. Moussa

New trend of structural modeling and visualization investigations were performed on Ni base super-alloy to show the possibility of forming Ni2X3 structure type with P41212 space group as minor phase inside nickel matrix .Ni base super-alloy specimen could be structurally formed as M2X3 structure type where M-sites occupy by Nickel-atoms and X-sites occupy by ( X= Cr, Ti, W, Co and C ) with total molar ratios = 3 mole .The Ni-specimens were cast under different superheat levels and various cooling rates. Structural investigations specially bond distances measurements and torsion on angles indicated that nickel has four different types nominated as Ni1,Ni2 ,Ni3 and Ni4 while chromium has three different types inside the unit cell of Ni2X3 .The validity of structure was investigated carefully by construction 3x3x3 super-unit cell and studying the torsion on angles on its stability.