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Ab initio study of chemical effect on structural properties of Ti-Al melts |
| Yun Feng(冯运), Yan Feng(冯艳), and Hai-Long Peng(彭海龙)† |
| School of Materials Science and Engineering, Central South University, Changsha 410083, China |
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Abstract We study chemical effect on the structural properties of Ti-Al melts, with the Al concentration systematically changed, via ab initio molecular dynamics simulations. By calculating the partial coordination numbers, we find a preferred connection between the nearest neighbors for Al-Ti pairs. This induces an excess Ti coordination in the cluster characterized by local five-fold symmetry in Voronoi tessellation. Structural entropy measured from the diversity of Voronoi polyhedrons shows an intriguing non-monotonic tendency with concentration: it first decreases to a minimum value at $\mathrm{Ti}_{\mathrm{40}}\mathrm{Al}_{\mathrm{60}}$, and then increases beyond this concentration. This implies a more ordered local structure induced by the chemical interaction at the intermediate compositions. The spatial correlation among the crystalline-like or the icosahedral-like clusters also exhibits the highest intensity for Al-Ti pairs, verifying the important role played by the chemical interaction in the local structure connectivity.
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Received: 25 March 2023
Revised: 25 April 2023
Accepted manuscript online: 05 May 2023
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PACS:
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61.20.Ja
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(Computer simulation of liquid structure)
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61.25.Mv
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(Liquid metals and alloys)
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| Fund: Project supported by the Open Research Fund of Songshan Lake Materials Laboratory, China (Grant No. 2022SLABFN14) and the Natural Science Foundation of Hunan Province, China (Grant No. 2021JJ30833). |
Corresponding Authors:
Hai-Long Peng
E-mail: hailong.peng@csu.edu.cn
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Cite this article:
Yun Feng(冯运), Yan Feng(冯艳), and Hai-Long Peng(彭海龙) Ab initio study of chemical effect on structural properties of Ti-Al melts 2023 Chin. Phys. B 32 106101
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