If there are two dislocations in a perfect crystals, we could construct the stress field of one dislocation and calculate their force interactions by applying the Peach-Koehler formula. However, how can we calculate the stress field of an interstitial hydrogen atom in α-iron, in order to obtain the force interaction between an interstitial hydrogen atom and an edge dislocation (by Peach-Koehler formula), without using quantum mechanics or molecular simulation methods?
Most reports are about using molecular simulation methods to estimate the interaction between the hydrogen concentration and the dislocations, but I want to discuss one hydrogen atom and one edge dislocation only.
Dear Bill Chang ,
You can estimate the interaction of one hydrogen atom and one edge dislocation by Molecular Static method [1-6].
1. Johnson R.A., Brown E. Point defects in copper // Phys. Rev. B. 1962. V. 127. № 2. P. 446 - 454.
2. Johnson R.A.,Beeler J.R. Interatomic potentials and crystalline defects. NY, AIME, USA, 1981
3. Dederichs P.H., Lehmann C., Schober H.R., Scholz A., Zeller R. Lattice theory of point defects // Journal of Nuclear Materials. 1978. № 69-70. P. 176 - 199.
4. A. B. Sivak,V. A. Romanov, V. M. Chernov Diffusion of self-point defects in body-centered cubic iron crystal containing dislocations // Crystallography Reports 2010, Volume 55, Issue 1, pp 97–108
5. A. B. Sivak, P. A. Sivak, V. A. Romanov, V. M. Chernov Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron // Journal of Nuclear Materials. 2015, V 461, Pages 308-313
6. Andrei Nazarov, Alexander Mikheev, Irina Valikova and Alexander Zaluzhnyi "Diffusion under a stress in metals and interstitial alloys " Solid State Phenomena, V 172-174, pp.1156-1163 (2011). https://www.researchgate.net/publication/263040835_Diffusion_under_a_stress_in_metals_and_interstitial_alloys/stats
ii�iii�iii�}�xB��
Dear Bill Chang,
maybe this atom can be treated as a small point defect, which requires taking into account the effect of the local displacement field (size effect) and possibly the effect of the modulus. Methods for calculating this type interaction can be found in the books on the dislocation theory (e.g. I. Kovacs, L. Zsoldos, Dislocations and Plastic Deformation, Akademia Kiado, Budapest, 1973, Ch3, J.P. Hirth, J. Lothe, Theory of dislocations, Krieger Publ. Co., Malabar, Florida, 1982, Ch 14). However, the the spherical symmetry of the defect is usually assumed which does not have to be true for the H atom) and interaction energy (more interesting) is usually calculated. However, this is quite a big simplification. Molecular dynamics seems to me better
Yours
M. Wrobel
- Badges
- Science topic
- Similar topics
- Biological Science
- Physiology
- Physiological Processes
- Stress