Paper Title:
Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations
  Abstract

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.

  Info
Periodical
Materials Science Forum (Volumes 475-479)
Main Theme
Edited by
Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie
Pages
3111-3114
DOI
10.4028/www.scientific.net/MSF.475-479.3111
Citation
M. Mizuno, H. Araki, Y. Shirai, "Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations", Materials Science Forum, Vols. 475-479, pp. 3111-3114, 2005
Online since
January 2005
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: Xu Yan Song, Jing Yun Han, Zhi Hai Gao
Chapter 2: Frontiers of Building Materials
Abstract:Through determining Ca(OH)2 content and chemically combined water content, hydration degree of cement with added-calcium thermal...
833
Authors: Ming Yan Gu, Xu Hui Liu, Biao Ma, Jia Xin Li
Chapter 8: Energy Saving, Environmental Protection, Low Carbon Ideas
Abstract:In this study, the combustion behaviors of three kinds of coal and their mixtures under the pure oxygen and air atmosphere were studied by...
882
Authors: You Zhou Jiao, Zheng Lun Shi
Chapter 1: Engineering Thermophysics
Abstract:Take Changguang high-sulfur coal as experimental coal type; carry out the experiment of mineral formation rule of co-generation cement...
240
Authors: Chong Hui Suo, Suo Liang Chang, Shi Mi Peng, Ru Tai Duan
Chapter 1: Applied Mechanics Mechanical Engineering
Abstract:Seismic wave contain more information about the sediments. The seismic attributes has some relationship with the coal seam thickness. Through...
492
Authors: Rui Zhang, Qin Hui Wang, Zhong Yang Luo, Meng Xiang Fang
Chapter 11: Energy Chemical Engineering and Processes
Abstract:As the first step in coal combustion and gasification, coal devolatilization has significant effect on reaction process. Previous coal...
1375