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Atomic packing structures of a melted TiAl alloy nanoparticle on TiAl(001) substrate at different temperatures are investigated by molecular dynamic simulation within the framework of embedded atom method. In order to obtain a melted TiAl alloy nanoparticle, a larger TiAl alloy bulk in nano-size is initially constructed, subsequently it is heated up to 1500 K and finally melted. A smaller sphere is extracted from the center of the melted bulk to serve as the melted nanoparticle. Periodic boundary conditions are employed in the x and y directions when constructing the sheet-like TiAl alloy substrate. In this simulation, the melted nanoparticle at 1500 K is laid on a TiAl(001) substrate, separately, at 1100, 1000, 900, …, 200 and 100 K as integral systems, and then they experience rapid solidification process. With the analysis of atomic arrangements of the nanoparticle and substrate surface layer by layer, it is found that temperature greatly affects the atomic packing structure of the nanoparticle. When the temperature of the substrate is 1100 K, most atoms in the nanoparticle disorderly pack, indicating that the nanoparticle is still melted at this temperature. At 1000 K, nearly all the atoms in the nanoparticle occupy TiAl lattice points, indicating that the nanoparticle is already solidified at this temperature. With the substrate temperature decreasing, most atoms in the nanoparticle are still of orderly pack. Meanwhile, a pyramid-like inner region, which takes TiAl(001) crystallographic plane as undersurface and TiAl [101], [101], [011], and [01 1] crystallographic axis as edges, abruptly emerges in the nanoparticle. Different atomic packing structures are observed inside and outside this region. Atomic layers composed of atoms inside this region are parallel to the (001) crystallographic plane of TiAl alloy substrate while atomic layers composed of atoms outside this region arranges along other different directions, which therefore leads to four interfaces separating the inner region from other parts of the nanoparticle. At low temperatures, this inner region still exists but its volume decreases with temperature decreasing. Besides, more and more atoms in the upper part of the nanoparticle gradually pack disorderly, which makes it more difficult to distinguish the inner region. In addition, the melted nanoparticle has very limited influences on the central and bottom parts of the substrate. However, thermal motion of atoms of substrate surface which touches the nanoparticle is intensified, thus leading to more obvious lattice distortion.
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Keywords:
- molecular dynamics /
- TiAl alloy /
- nanoparticle /
- computer simulation
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[1] Yang R 2015 Acta Metall. Sin. 51 129 (in Chinese) [杨锐 2015 金属学报 51 129]
[2] Liu Y, Huang B Y, Zhou K C, He Y H, Tang Z H 2001 J. Aeronaut. Mater. 21 50 (in Chinese) [刘咏, 黄伯云, 周科朝, 贺跃辉, 唐志宏 2001 航空材料学报 21 50]
[3] Zhang C P, Zhang K F 2009 Mater. Sci. Engng. A 520 101
[4] Bacos M P, Morel A, Naveos S, Bachelier-locq A, Josso P, Thomas M 2006 Intermetallics 14 102
[5] Kong F T, Chen Z Y, Tian J, Chen Y Y 2003 Rare Metal. Mat. Eng. 32 81 (in Chinese) [孔凡涛, 陈子勇, 田竞, 陈玉勇 2003 稀有金属材料与工程 32 81]
[6] Liu Z G, Chai L H, Chen Y Y, Kong F T 2008 Acta Metall. Sin. 44 569 (in Chinese) [刘志光, 柴丽华, 陈玉勇, 孔凡涛 2008 金属学报 44 569]
[7] Kenel C, Leinenbach C 2015 J. Alloy. Compd. 637 242
[8] Zhang G Q, Li Z, Tian S F, Yan M G 2006 J. Aeronaut. Mater. 26 258 (in Chinese) [张国庆, 李周, 田世藩, 颜鸣皋 2006 航空材料学报 26 258]
[9] Wang H W, Zhu D D, Zou C M, Wei Z J 2011 T. Nonferr. Metal. Soc. 21 328
[10] Staron P, Bartels A, Brokmeier H G, Gerling R, Schimansky F P, Clemens H 2006 Mater. Sci. Engng. A 416 11
[11] Wegmann G, Gerling R, Schimansky F P, Zhang J X 2002 Mater. Sci. Engng. A 329 99
[12] Kiselev S P, Zhirov E V 2014 Intermetallics 49 106
[13] Morris M A, Leboeuf M 1997 Mater. Sci. Engng. A 224 1
[14] Imayev R M, Gabdullin N K, Salishchev G A, Senkov O N, Imayev Y M, Froes F H 1999 Acta Mater. 47 1809
[15] Song C F, Fan Q N, Li W, Liu Y L, Zhang L 2011 Acta Phys. Sin. 60 063104 (in Chinese) [宋成粉, 樊沁娜, 李蔚, 刘永利, 张林 2011 60 063104]
[16] Liu Z G, Wang C Y, Yu T 2014 Chin. Phys. B 23 110208
[17] Xie Z C, Gao T H, Guo X T, Qin X M, Xie Q 2014 Physica B 440 130
[18] Xia J H, Liu C S, Cheng Z F, Shi D P 2011 Physica B 406 3938
[19] Campo A D, Arzt E 2008 Chem. Rev. 108 911
[20] Zhang C H, Lv N, Zhang X F, Saida A, Xia A G, Ye G X 2011 Chin. Phys. B 20 066103
[21] Lv N, Pan Q F, Cheng Y, Yang B, Ye G X 2013 Chin. Phys. B 22 116103
[22] Zhou X Y, Wu W K, He Y Z, Li Y F, Wang L, Li H 2015 Phys. Chem. Chem. Phys. 17 20658
[23] Lin C P, Liu X J, Rao Z H 2015 Acta Phys. Sin. 64 083601 (in Chinese) [林长鹏, 刘新健, 饶中浩 2015 64 083601]
[24] Xu W, Lan Z, Peng B L, Wen R F, Ma X H 2015 Acta Phys. Sin. 64 216801 (in Chinese) [徐威, 兰忠, 彭本利, 温荣福, 马学虎 2015 64 216801]
[25] Farkas D 1994 Model. Simul. Mater. Sci. Engng. 2 975
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