Hydrogen diffusion in metals is a common phenomenon, normally H follows the Tetrahedral voids than Octahedral ones in a bcc lattice. How to develop a MATLAB or any other code to determine how many H atoms are in tetrahedral or octahedral voids after diffusion. I am running the diffusion analysis using LAMMPS software. Thank you.
Dear Abdullah Al Hasan ,
You can use the Molecular Static method. This method was previously used to study the carbon diffusion in the bcc iron [1,2]. Hydrogen diffusion in iron was studied in our team (see table) [3]. These results were then applied in [4].
Features Fe-H Fe-C Ni-H Ni-C
Migration energy (еV) 0.131 0.791 0.270 0.926
Relaxation volume ( Ω) 0.027 0.354 0.030 0.270
Migration volume ( Ω) 0.152 0.199 0.150 0.146
1. R.A. Johnson, G.J. Dienes, AC. Damask, Acta Metall,12, p1215 (1964).
2. K. Tapasa, A.V. Barashev, D.J. Bacon, Yu.N. Osetsky, Acta Materialia 55, p1 (2007)
3. M. Ryabov, Diploma MEPhI, 2008.
4. Andrei Nazarov, Alexander Mikheev, Irina Valikova and Alexander Zaluzhnyi, Solid State Phenomena 172-174, p1156 (2011).
Dear Andrei V. Nazarob,
Thank you for your help. I am looking over the papers that you have provided here. I couldn't find 3rd paper on your list though. For the third and fourth paper, can you provide any pdf/other links here as I haven't any access to it. Thanks again.
Dear Abdullah Al Hasan ,
Thank you for your attention to our work.
[3] is a manuscript in Russian. After graduation, Maxim Ryabov was unable to continue his studies and the results of his Diploma work were not published in print. Some of these results were presented at the Diffusion Fundamentals 2009 and then in my review report at PTM2010. In brief the report is published in article [4] and it is available via Researchgate.
A detailed description of our version of the MS method was published in the articles of 2008 and 2010. They are are available via RG.
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