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Study of the effect of grain size on melting temperature of Al nanocrystals by molecular dynamics simulation

Published online by Cambridge University Press:  04 May 2015

Zahra Noori ,
Masoud Panjepour  and
Mehdi Ahmadian
Zahra Noori
Affiliation:
Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156, Iran
Masoud Panjepour*
Affiliation:
Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156, Iran
Mehdi Ahmadian
Affiliation:
Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156, Iran
*
a)Address all correspondence to this author. e-mail: panjepour@cc.iut.ac.ir
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Abstract

This research is devoted to the study of the effect of grain size and structural disorders on the melting behavior of Al nanocrystals under nonequilibrium conditions. The results indicate that Tm is constant and similar to Tm of perfect crystal for nanocrystals of 14 nm and higher. But, by a decrease in the grain size, Tm is significantly reduced. In addition, by further decrease in the size of the grain up to about three times the value of Al-lattice parameter, the behavior of the melt will be similar to the amorphous phase. Since it seems that these behaviors are related to high percentage of grain boundaries in nanocrystalline materials, the structural disorders of the atoms in different regions of nanocrystalline samples are separately studied during heating. The results show that premelting of boundary regions causes the melting process of nanostructure materials to be done within one temperature limit instead of at one temperature point.

Keywords

nanostructuregrain sizegrain boundariespremelting
Type
Articles
Information
Journal of Materials Research , Volume 30 , Issue 10 , 28 May 2015 , pp. 1648 - 1660
Copyright
Copyright © Materials Research Society 2015 

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References

REFERENCES

Shi, F.G.: Size dependent thermal vibrations and melting in nanocrystals. J. Mater. Res. 9, 1307 (1994).Google Scholar
Liu, X.J., Yang, L.W., Zhou, Z.F., Chu, P.K., and Sun, C.Q.: Inverse Hall-Petch relationship in the nanostructured TiO2: Skin-depth energy pinning versus surface preferential melting. J. Appl. Phys. 108, 073503 (2010).CrossRefGoogle Scholar
Zhou, L., Wei, X., and Zhou, N.: Nanoscale effects of NiCl2 nanostructures. Comput. Mater. Sci. 30, 314 (2004).Google Scholar
Liao, M.L.: Influences of film thickness and surface orientation on melting behaviors of copper nanofilms. J. Mater. Res. 14, 535 (2014).CrossRefGoogle Scholar
Zhang, Z., Lu, X.X., and Jiang, Q.: Finite size effect on melting enthalpy and melting entropy of nanocrystals. Phys. B 270, 249 (1999).Google Scholar
Schaper, A.K., Phillipp, F., and Hou, H.: Melting behavior of copper nanocrystals encapsulated in onion-like carbon cages. J. Mater. Res. 20, 1844 (2005).Google Scholar
Mei, Q.S., and Lu, K.: Melting and superheating of crystalline solids: From bulk to nanocrystals. Prog. Mater. Sci. 52, 1175 (2007).Google Scholar
Moita, A., Kim, S., Houze, J., Jelinek, B., Kim, S.G., Park, S.J., German, R.M., and Horstemeyer, M.F.: Melting tungsten nanoparticles: A molecular dynamics study. J. Phys. D: Appl. Phys. 41, 185406 (2008).CrossRefGoogle Scholar
Shibuta, Y. and Suzuki, T.: Melting and solidification point of fcc-metal nanoparticles with respect to particle size: A molecular dynamics study. Chem. Phys. Lett. 498, 323 (2010).Google Scholar
Luo, W., Su, K., Li, K., Liao, G., Hu, N., and Jia, M.: Substrate effect on the melting temperature of gold nanoparticles. J. Chem. Phys. 136, 234704 (2012).Google Scholar
Broughton, J.Q. and Gilmer, G.H.: Grain boundary shearing as a test for interface melting. Modell. Simul. Mater. Sci. Eng. 6, 87 (1988).Google Scholar
Wang, T., Zhou, F.X., and Liu, Y.W.: Influence of grain boundary on melting. Chin. Phys. Lett. 18, 1242 (2001).Google Scholar
Keblinski, P.: High temperature structure and properties of grain boundaries—Insights obtained from atomic level simulations. Acta Phys. Pol. A 102, 123 (2002).Google Scholar
Williams, P.L. and Mishin, Y.: Thermodynamics of grain boundary premelting in alloys. II Atomistic simulation. Acta Mater. 57, 3786 (2009).Google Scholar
Han, L.B., An, Q., Fu, R.S., Zheng, L., and Luo, S.N.: Local and bulk melting of Cu at grain boundaries. Phys. B: Condens. Matter 405, 748 (2010).Google Scholar
He, A.M., Duan, S., Shao, J.L., Wang, P., and Qin, C., Atomistic simulations of shock induced melting of bicrystal copper with twist grain boundary. J. Appl. Phys. 112, 103516 (2012).Google Scholar
Mendelev, M.I., Kramer, M.J., Becker, C.A., and Asta, M.: Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu. Philos. Mag. 88, 1723 (2007).Google Scholar
Xiao, S., Hu, W., and Yang, J.: Melting behaviors of nanocrystalline Ag. J. Phys. Chem. B 109, 20339 (2005).CrossRefGoogle ScholarPubMed
Dalgic, S.S. and Domekeli, U.: Melting properties of tin nanoparticles by molecular dynamics simulation. J. Optoelectron. Adv. Mater. 11, 2126 (2009).Google Scholar
Han, Y.Y., Shuai, J., Lu, H.M., and Meng, X.K.: Size and dimensionality dependent thermodynamic properties of ice nanocrystals. J. Phys. Chem. B 116, 1651 (2012).CrossRefGoogle ScholarPubMed
Chen, J., Ouyang, L., and Ching, W.Y.: Molecular dynamics simulation of Y-doped Σ37 grain boundary in alumina. Acta Mater 53, 4111 (2005).Google Scholar
Puri, P. and Yang, V.: Effect of particle size on melting of aluminum at nano scales. J. Phys. Chem. C 111, 11776 (2007).Google Scholar
Morris, J.R. and Song, X.: The melting lines of model systems calculated from coexistence simulations. J. Chem. Phys. 116, 9352 (2002).Google Scholar
Delogu, F.: Melting behavior of a pentagonal Au nanotube. Nanotechnology 18, 325706 (2007).Google Scholar
Shibuta, Y. and Suzuki, T.: Melting and nucleation of iron nanoparticles: A molecular dynamics study. Chem. Phys. Lett. 445, 265 (2007).Google Scholar
Neyts, E.C. and Bogaerts, A.: Numerical study of the size dependent melting mechanisms of nickel nanoclusters. J. Phys. Chem. C 113, 2771 (2009).Google Scholar
Yip, S.: Handbook of Materials Modeling-Part B (Springer, New York, 2005).Google Scholar
Jin, Z.H., Sheng, H.W. and Lu, K.: Melting of Pb clusters without free surfaces. Phys. Rev. B 60, 141 (1999).Google Scholar
Jin, Z.H., Gumbsch, P., Lu, K., and Ma, E.: Melting mechanism at the limit of superheating. Phys. Rev. Lett. 87, 055703 (2001).Google Scholar
Mills, C.K.: Recommended Values of Thermophysical Properties for Selected Commercial Alloys (Woodhead pub, Cambridge, England, 2002).Google Scholar
Xiao, S., Hu, W., and Yang, J.: Melting temperature: From nanocrystalline to amorphous phase. J. Chem. Phys. 125, 184504 (2006).Google Scholar
Xu, T. and Li, M.: Topological and statistical properties of a constrained Voronoi tessellation. Philos. Mag. 89, 349 (2009).Google Scholar
Li, M. and Xu, T.: Topological and atomic scale characterization of grain boundary networks in polycrystalline and nanocrystalline materials. Prog. Mater. Sci. 56, 864 (2001).Google Scholar