Paper Title:
Density Functional Theory Applying in the Computation to the Properties of Copper Surface
  Abstract

The properties of different Cu surface were studied by the pseudo-potentials method based on density function theory. The lattice constant obtained with GGA(Generalized Gradient Approximation) is close to the experimental values than that with LDA(Local Density Approximation), so we adopt the GGA to simulate the cohesive energies and the surface energies of the Cu(100), Cu(110) and Cu(111) surface. The simulated results are shown to be in agreement with the macroscopic validity of the experimental measurements.

  Info
Periodical
Materials Science Forum (Volumes 575-578)
Edited by
Jitai NIU, Zuyan LIU, Cheng JIN and Guangtao Zhou
Pages
612-615
DOI
10.4028/www.scientific.net/MSF.575-578.612
Citation
H. T. Cheng, J. G. Yang, H. Y. Fang, "Density Functional Theory Applying in the Computation to the Properties of Copper Surface", Materials Science Forum, Vols. 575-578, pp. 612-615, 2008
Online since
April 2008
Export
Price
$35.00
Share

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

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

Authors: Lin Feng Li, Xue Feng Zhang
Chapter 2: Materials and Mechanics Study in Manufacturing Engineering
Abstract:The molecular dynamics method was used to simulate thermodynamic properties of two binary alloys: Al75 Si25, Al85 Si15..They were calculated...
326
Authors: Rong Chen, An Ru Wu
Chapter 3: Materials and Chemical Technologies
Abstract:Discussed the characteristics of iridium generally, illustrated the importance of exploring and studied the plasticity about iridium. We...
267
Authors: N.H. Hussin, Mohamad Fariz Mohamad Taib, Mohd Hazrie Samat, N. Jon, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya
Chapter 1: Materials Engineering
Abstract:Ferroelectric materials of lanthanum (La) doped PbZrTiO3 (PLZT) were investigated via first principles study. The structural,...
127