Paper Title:
Effect of Hydrostatic Pressure on Self-Interstitial Diffusion in Si, Ge, Si Crystals: Quantum-Chemical Simulations Ge
  Abstract

A theoretical modeling of the diffusion of self-interstitials in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical (PM3, PM5) and ab-initio (SIESTA) methods. According to the simulation for the Si and Ge neutral interstitials (I0) both in silicon and germanium crystals more stable configuration is <110> split interstitial. T is the stable configuration for the double positive interstitial I++, but the interstitial is displaced from the high-symmetry site. Stability of <110> splitinterstitial is not changed under hydrostatic pressure. The activation barriers for the diffusion of interstitials were determined and equal to ΔEa(Si)(<110> -> T1)=0.69 eV; ΔEa (Ge)(<110> -> T1)=1.1 eV. For mixed interstitials the calculated activation barriers equal Si Emix = 1.06 eV, Ge Emix = 0.86 eV. Hydrostatic pressure decreases the activation barriers ΔEa(Si), ΔEa (Ge).

  Info
Periodical
Solid State Phenomena (Volumes 131-133)
Edited by
A. Cavallini, H. Richter, M. Kittler and S. Pizzini
Pages
271-276
DOI
10.4028/www.scientific.net/SSP.131-133.271
Citation
V. E. Gusakov, V.I. Belko , N.N. Dorozhkin, "Effect of Hydrostatic Pressure on Self-Interstitial Diffusion in Si, Ge, Si Crystals: Quantum-Chemical Simulations Ge", Solid State Phenomena, Vols. 131-133, pp. 271-276, 2008
Online since
October 2007
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: Kenji Matsumoto, Yutaka Adachi, Takeshi Ohgaki, Isao Sakaguchi, Tsubasa Nakagawa, Naoki Ohashi, Hajime Haneda
Abstract:Zinc isotopic heterostructured zinc oxide thin films of 64ZnO/68ZnO/64ZnO were synthesized using pulsed laser deposition. The pulsed laser...
193
Authors: Hervé Bulou, Christine Goyhenex, Carlo Massobrio
Abstract:This paper highlights the role played by diffusion processes to achieve a better characterization of structure and dynamics in atomic-scale...
244
Authors: D. Prokoshkina, A.O. Rodin, V. Esin
Chapter 3: Nanomaterials and Grain Boundaries
Abstract:The temperature dependence of the bulk diffusion coefficient of Fe in Cu is determined by EDX in the temperature range from 923 to 1273 K, ,...
171
Authors: Renata Abdallah Nogueira, Carlos Roberto Grandini
Abstract:Titanium alloys are favorable implant materials for orthopedic applications, due to their desirable properties such as good corrosion...
702