Molecular Dynamics simulations of Hydrogen Embrittlement: preliminary results

Sanchez, Javier and Andres, Pedro de and Andrade Perdrix, Maria del Carmen and Fullea García, José (2010). Molecular Dynamics simulations of Hydrogen Embrittlement: preliminary results. In: "XXVII Encuentro del Grupo Español de Fractura", 17/03/2010 - 19/03/2010, Oporto, Portugal.

Description

Title: Molecular Dynamics simulations of Hydrogen Embrittlement: preliminary results
Author/s:
  • Sanchez, Javier
  • Andres, Pedro de
  • Andrade Perdrix, Maria del Carmen
  • Fullea García, José
Item Type: Presentation at Congress or Conference (Article)
Event Title: XXVII Encuentro del Grupo Español de Fractura
Event Dates: 17/03/2010 - 19/03/2010
Event Location: Oporto, Portugal
Title of Book: Anales de Mecánica de la Fractura. Actas del XXVII Encuentro del Grupo Español de Fractura
Date: January 2010
Subjects:
Faculty: E.T.S.I. Caminos, Canales y Puertos (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Hydrogen embrittlement is believed to be one of the main reasons for cracking of structures under stress. High strength steels in these structures often include a ferritic core made of alpha-iron (body centered cubic lattice). Previous work [1] was concerned with the interaction of atomic hydrogen with iron using first principles calculations. We studied the effect of interstitial hydrogen in the iron lattice and the stress induced by the interstitial hydrogen in the host lattice. In this paper we study the dynamical behaviour of hydrogen inside the iron lattice. Using ab-initio Molecular Dynamics we obtain hydrogen diffusion paths and by taking statistical averages we extract diffusion coefficients from Einstein’s equation. Depending on temperature, the diffusion path involve going through tetrahedral or octahedral sites. Simulations where a number of hydrogens occasionally coincide in one unit cell have been performed to elucidate the effect of interactions between hydrogens

More information

Item ID: 8748
DC Identifier: http://oa.upm.es/8748/
OAI Identifier: oai:oa.upm.es:8748
Official URL: http://www.gef.es/Congresos/27/gef27.asp?page=99
Deposited by: Memoria Investigacion
Deposited on: 30 Sep 2011 08:46
Last Modified: 23 Oct 2014 05:30
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