Paper Title:
First-Principles Calculation for Improving Room Temperature Ductility of B2-NiAl by Fe
  Abstract

Generalized gradient approximation (GGA) of the density function theory (DFT) was applied to calculate many properties including density of states, population analysis and electron density in NiAl and NiAl(Fe) to investigate the mechanism of improving room temperature ductility of B2-NiAl by Fe. It was shown that the strong bond to Al p and Ni d hybridization, which leads to the embrittlement of B2-NiAl at room temperature. Addition of Fe, which is beneficial to improve ambient ductility of B2-NiAl, weakens the impact of the bond to Al p and Ni d hybridization and enhances the interaction among next-nearest-neighbor Ni atoms to make the charge distribution uniform along <100>.

  Info
Periodical
Edited by
Tianharry Chang
Pages
94-99
DOI
10.4028/www.scientific.net/AMR.327.94
Citation
Y. X. Lu, G. L. Qi, L. Cheng, "First-Principles Calculation for Improving Room Temperature Ductility of B2-NiAl by Fe", Advanced Materials Research, Vol. 327, pp. 94-99, 2011
Online since
September 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Hong Li Wu, Xin Qing Zhao, Jian Xu, Chun Gen Zhou, Hui Bin Xu
Abstract:A first principle study was performed to discuss the high temperature oxidation mechanism of NiTi alloys with the special emphasis on the...
1471
Authors: Qiu Hua Ma, Qing Wei Wang, Peng Xian Lu, Yong Gai Hou
Power and Fluid Machinery
Abstract:The electronic structures of thermoelectric material NaCo2O4 were studied by the first-principles calculations with plane-wave...
2051
Authors: Fei Li, Xia Zhao
Abstract:Based on the average atom model, the statistical values of valence electron structure (VES) parameters Δρ′, σ of homophase interface...
147
Authors: Li Qun Chen, Zheng Chen Qiu
Abstract:The effect of light impurities (C, N) upon the electronic structure of the [100](010) edge dislocation core in NiAl single crystals is...
23
Authors: Xiao Lin Shu, Yong Fei Jia, Zi Yu Chen
Abstract:The size and the electronic factor are used to analyze the occupation of doped Co atom in L10 FePt alloy as well as its influence on crystal...
461