JMP  Vol.5 No.8 , May 2014
Simulating Grain Boundary Energy Using Molecular Dynamics
ABSTRACT

Grain boundary energy is very important in determining properties of ultra fine grain and nano structure materials. Molecular dynamics were used to simulate grain boundary energy at different misorientations for Al, Cu and Ni elements. Obtained results indicated well compatibility with theoretic predictions. It was obtained that higher cohesive energy results in higher grain boundary energy and depth of CSLs. In this manner, Ni had the highest and Al had the lowest cohesive energy and grain boundary energy. Also, a linear correlation was obtained between GBE of elements, which was related to relative cohesive energy.


Cite this paper
Movahedi-Rad, A. and Alizadeh, R. (2014) Simulating Grain Boundary Energy Using Molecular Dynamics. Journal of Modern Physics, 5, 627-632. doi: 10.4236/jmp.2014.58073.
References
[1]   Prokoshkina, D., Esin, V.A., Wilde, G. and Divinski, S.V. (2013) Acta Materialia, 61, 5188-5197.
http://dx.doi.org/10.1016/j.actamat.2013.05.010

[2]   Li, J., Dillon, S.J. and Rohrer, G.S. (2009) Acta Materialia, 57, 4304-4311.
http://dx.doi.org/10.1016/j.actamat.2009.06.004

[3]   Uehara, T., Wakabayashi, N., Hirabayashi, Y. and Ohno, N. (2008) International Journal of Mechanical Sciences, 50, 956-965.
http://dx.doi.org/10.1016/j.ijmecsci.2007.09.001

[4]   Holm, E.A., Olmsted, D.L. and Foiles, S.M. (2010) Scripta Materialia, 63, 905-908.
http://dx.doi.org/10.1016/j.scriptamat.2010.06.040

[5]   Shibuta, Y., Takamoto, S. and Suzuki, T. (2009) Computational Materials Science, 44, 1025-1029.
http://dx.doi.org/10.1016/j.commatsci.2008.07.013

[6]   Asle Zaeem, M., El Kadiri, H.P., Wang, T. and Horstemeyer, M.F. (2011) Computational Materials Science, 50, 2488-2492.
http://dx.doi.org/10.1016/j.commatsci.2011.03.031

[7]   Brandenburg, J.E., Barrales-Mora, L.A., Molodov, D.A. and Gottstein, G. (2013) Scripta Materialia, 68, 980-983.
http://dx.doi.org/10.1016/j.scriptamat.2013.02.054

[8]   Horstemeyer, M.F., Farkas, D., Kim, S., Tang, T. and Potirniche, G. (2010) International Journal of Fatigue, 32, 1473-1502.
http://dx.doi.org/10.1016/j.ijfatigue.2010.01.006

[9]   Daw, M.S. and Baskes, M.I. (1983) Physical Review Letters, 50, 1285-1288.
http://dx.doi.org/10.1103/PhysRevLett.50.1285

[10]   Daw, M.S., Foiles, S.M. and Baskes, M.I. (1993) Materials Science Reports, 9, 251-310.
http://dx.doi.org/10.1016/0920-2307(93)90001-U

[11]   Mishin, Y. and Farkas, D. (1999) Physical Review, B59, 3393-3407.
http://dx.doi.org/10.1103/PhysRevB.59.3393

[12]   Mishin, Y., Mehl, M.J., Papaconstantopoulos, D.A., Voter, A.F. and Kress, J.D. (2001) Physical Review, B63, Article ID: 224106.
http://dx.doi.org/10.1103/PhysRevB.63.224106

[13]   Lin, B., Zhang, X.M. and Li, Y.Y. (1998) Acta Physica Sinica, 7, 583-588.

 
 
Top