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Atomical simulations of structural changes of a melted TiAl alloy particle on TiAl (001) substrate
Alternative TitleAtomical simulations of structural changes of a melted TiAl alloy particle on TiAl (001) substrate
Qian ZeYu; Zhang Lin
2015
Source PublicationACTA PHYSICA SINICA
ISSN1000-3290
Volume64Issue:24
AbstractAtomic 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
KeywordRAPID SOLIDIFICATION GRAIN-SIZE DUCTILITY AL molecular dynamics TiAl alloy nanoparticle computer simulation
Indexed ByCSCD
Language英语
Funding Project[National Basic Research Program of China] ; [National Natural Science Foundation of China] ; [Natural Science Foundation of Liaoning Province, China] ; [Fundamental Research Funds for the Central Universities, China]
CSCD IDCSCD:5596561
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/148094
Collection中国科学院金属研究所
Affiliation中国科学院金属研究所
Recommended Citation
GB/T 7714
Qian ZeYu,Zhang Lin. Atomical simulations of structural changes of a melted TiAl alloy particle on TiAl (001) substrate[J]. ACTA PHYSICA SINICA,2015,64(24).
APA Qian ZeYu,&Zhang Lin.(2015).Atomical simulations of structural changes of a melted TiAl alloy particle on TiAl (001) substrate.ACTA PHYSICA SINICA,64(24).
MLA Qian ZeYu,et al."Atomical simulations of structural changes of a melted TiAl alloy particle on TiAl (001) substrate".ACTA PHYSICA SINICA 64.24(2015).
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