Local Structures of Glassy Al under Various Pressures: A Molecular Dynamics Study
Abstract
Al materials are used in the wide range of application, such as sporting goods, engine components, and aerospace parts. The rapid solidification of Al can save energy and production cost. It has been known that the properties of materials highly depend on their atomic structure. However, there is lack of structural investigation of the Al solidification under various pressures. In this research, we carried out molecular dynamics simulation to investigate the pressure effect on the formation of glassy Al from the rapid solidification process. The embedded-atom-method potential is used to describe the interatomic interaction between Al atoms. Our calculated melting point is in reasonable agreement with the experimental result, confirming the capability of the embedded-atom-method potential for use in the high-temperature simulations. From our molecular dynamics simulation of rapid solidification process, it is obvious that the high pressure shrinks the size of the supercell. We also find that the population of local structures, i.e. face-centered cubic, body-centered cubic, and icosahedral cluster, increase at higher pressure except for hexagonal close-packed cluster. The population of hexagonal close-packed local structure in the glassy Al decreases by the increasing of pressure.
References
Ackland G.J., & Jones A.P. (2006). Applications of local crystal structure measures in experiment and simulation. Physical Review B, 73, 054104
Allia P., Luborsky F.E., Soardo G.P., & Viniai F. (1981). Torque measurements of induced anisotropy in amorphous Fe80−x B20+x alloys. Journal of Applied Physics, 52, 3553
Becker C.A., Tavazza F., Trautt Z.T., & Buarque de Macedo R.A. (2013). Consideration for choosing and using force fields and interatomic potentials in materials science and engineering. Current Opinion in Solid State Material Science, 17, 277-283.
Errandonea D. (2010) The melting curve of ten metals up to 12 GPa and 1600 K. Journal of Applied Physics, 108, 003517
Heeli C., Nissen H.-U., & Robadey J. (1991) Stable Al-Mn-Pd quasicrystals. Philosophical Magazine Letters, 63, 87
Hoover W.B. (1985). Canonical dynamics: equilibrium phase-space distribution. Physical Review A, 31, 1695-1697
Hou Z.Y., Dong K.J., Tian Z.A., Liu R.S., Wang Z., & Wang J.G. (2016). Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation study. Physical Chemistry Chemical Physics, 18, 17461-17469
Katgerman L. (2004) Rapidly solidified aluminium alloys by meltspinning. Materials Science and Engineering: A, 375-377, 1212-1216
Kolotova L.N., Norman G.E., & Pisarev V.V. (2015) Glass transition of an overcooled aluminum melt: a study in molecular dynamics. Rusian Journal of Physical Chemistry A, 89, 802-806
Kolotova L.N., Norman G.E., & Pisarev V.V. (2015) Glass transition of aluminum melt. Molecular dynamics study. Journal of Non-Crystalline Solids, 429, 98-103
Li C.-H., Han X.-J., Luan Y.-W., & Li J.-G. (2015). Structural origin underlying the effect of cooling rate on solidification point. Chinese Physical B, 24, 116101
Li F., Liu X.J., Hou H.Y., Chen G., & Chen G.L. (2011). Structural origin underlying poor glass forming ability of Al metallic glass. Journal of Applied Physics, 110, 013519
Liu C.-S., Zhu Z.-G., Xia J.-C., & Sun D.-Y. (2000) Different cooling rate dependences of different microstructure units in aluminium glass by molecular dynamics simulation. Chinese Physics Letters, 17, 34
Liu J., Zhao J.Z., & Hu Z.Q. (2006) Pressure effect on the formation and the thermal stability of glassy Cu. Computational Material Science, 37, 234-238
Lu J., & Szpunar J.A. (1993). Molecular-dynamics simulation of rapid solidification of Aluminum. Acta Metallurgica et Materialia, 41, 2291-2295
Luo S.N., Strachan A., & Swift D.C. (2004). Nonequilibrium melting and crystallization of a model Lennard-Jones system. Journal of Chemical Physics, 120, 11640
Luo S.N., & Ahrens T.J. (2003) Superheating systematics of crystalline solids. Applied Physics Letters, 82, 1836
Nosé S. (1984). A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics 52, 255-268
Plimpton S. (1995). Fast parallel algorithm for short range molecular dynamics. Journal of Computational Physics, 117, 1-19.
Sarkar A., Barat P., & Mukherjee P. (2008). Molecular dynamics simulation of rapid solidification of Aluminum under pressure. International Journal of Modern Physics B, 22, 2781-2785
Tokarski T. (2015) Thermo-mechanical processing of rapidly solidified 5083 aluminium alloy-structure and mechanical properties. Archives of Metallurgy and Materials, 60, 177-180
Witt W. (1967). Absolute Präzisionsbestimmung von gitterkonstanten an germanium-und aluminium-einkristallen mit elektroneninterferenzen. Zeitschrift für Naturforschung A, 22a, 92-95
Zhang W., Peng Y., & Liu Z. (2014). Molecular dynamics simulations of the melting curve of NiAl alloy under pressure. AIP Advances, 4, 057110
Zhang Y., Wang L., Wang W., Liu X., Tian X., & Zhang P. (2004). Pressure effect on the structural transition of liquid Au. Physics Letter A, 320, 452-458
Zope S.S., & Mishin Y. (2003). Interatomic potentials for atomistic simulations of the Ti-Al system. Physical Review B, 68, 024102
