Molecular dynamics modeling melting of of aluminum nanoparticles of the embedded atom method
- 105 Downloads
Molecular dynamics modeling of melting of aluminum nanoparticles with the use of the DL POLY simulation package and two types of parametrization of the embedded atom potential is performed. Predicted melting temperatures are compared with available experimental and numerical data. A significant scatter of data (melting temperatures as functions of the nanoparticle size) is noted. The previously proposed semi-empirical model of molecular dynamics for the description of the thermal history of the aluminum nanoparticle is justified. The specific heats obtained in this study ensure a qualitatively correct description of their dependence on temperature and on the crystal rib size.
Keywordsmolecular dynamics nanoparticles melting specific heat
Unable to display preview. Download preview PDF.
- 1.A. V. Fedorov and A. V. Shulgin, “Complex Modeling of Melting of an Aluminum Nanoparticle,” Fiz. Goreniya Vzryva 49 (4), 68–75 (2013) [Combust., Expl., Shock Waves 49 (4), 442–449 (2013)].Google Scholar
- 3.M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Univ. Press, 1991).Google Scholar
- 7.F. Ercolessi, “A Molecular Dynamics Primer,” Int. School for Advanced Studies (SISSA-ISAS), Trieste, Italy, 1997.Google Scholar
- 10.P. Puri and V. Yang, “Effect of Particle Size on Melting of Aluminum at Nano Scales,” J. Phys. Chem. C 111, 11776–11783 (2007).Google Scholar
- 13.https://sites.google.com/site/eampotentials/Home.Google Scholar
- 15.G. Chauhan, “Influence of Alumina Shell on Nano Aluminum Melting Temperature Depression,” in A Thesis in Mechanical Engineering (Texas Tech. Univ., 2007).Google Scholar
- 16.Y. F. Zhu, J. S. Lian, and Q. Jiang, “Modeling of the Melting Point, Debye Temperature, Thermal Expansion Coefficient, and the Specific Heat of Nanostructured Materials,” J. Phys. Chem. C 113, 16896–16900 (2009).Google Scholar
- 18.A. P. Babichev, N. A. Babushkina, A. M. Bratkovskii, et al. Physical Quantities: Reference Book (Energoatomizdat, Moscow, 1991) [in Russian].Google Scholar