PMID: 11909471Mar 23, 2002Paper

Topology of electronic charge density and energetics of planar faults in fcc metals

Physical Review Letters
N KioussisM E Eberhart

Abstract

Using ab initio calculations we have studied the energetics and the evolution of the electronic charge density with shear in three fcc metals exhibiting different deformation properties, aluminum, silver, and iridium. The charge redistribution described by the change in character of specific charge density critical points (cps), is ascertained from the values of the charge density, rho(0), and its three principal curvatures, rho( parallel parallel), rho(hh), and rho(vv), respectively. The change in character of cps correlates with the energetics. For all three metals, rho(hh) vanishes near the unstable stacking configuration. The symmetry or asymmetry of the charge redistribution, measured by rho(hh)/rho(vv), may be an important factor determining stacking fault energies.

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Citations

Mar 26, 2011·Science·Philip N H NakashimaBarrington C Muddle
Jun 16, 2006·The Journal of Chemical Physics·William P KrekelbergThomas M Truskett
Dec 3, 2008·The Journal of Chemical Physics·Teena GoelCharusita Chakravarty
Jun 17, 2008·The Journal of Chemical Physics·Robert A Riggleman, Juan J de Pablo
Jul 23, 2005·The Journal of Chemical Physics·Taner E DiramaAlexei P Sokolov
Feb 18, 2006·The Journal of Chemical Physics·Jacek DudowiczJack F Douglas
Feb 13, 2008·The Journal of Chemical Physics·Bong June Sung, Arun Yethiraj
Jun 30, 2007·The Journal of Chemical Physics·Robert A RigglemanJuan J de Pablo
May 25, 2005·The Journal of Chemical Physics·Tushar S Jain, Juan J de Pablo
Jul 13, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·James B Witkoskie, Jianshu Cao
Jul 13, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·H W Sheng, E Ma
Feb 1, 2008·Physical Review Letters·Travis E JonesDennis P Clougherty
Aug 12, 2018·Scientific Reports·Tomoaki SasakiEiji Nishibori
Jan 27, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Motohiro YuasaYasumasa Chino
Apr 4, 2014·Physical Chemistry Chemical Physics : PCCP·Travis E JonesSimone Piccinin
Oct 26, 2002·Science·Shigenobu OgataSidney Yip

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