Ab initio study of chemical effect on structural properties of Ti-Al melts

doi:10.1088/1674-1056/acd2c0

中国物理B ›› 2023, Vol. 32 ›› Issue (10): 106101-106101.doi: 10.1088/1674-1056/acd2c0

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

收稿日期:2023-03-25 修回日期:2023-04-25 接受日期:2023-05-05 出版日期:2023-09-21 发布日期:2023-09-22
通讯作者: Hai-Long Peng E-mail:hailong.peng@csu.edu.cn
基金资助:
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).

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

Received:2023-03-25 Revised:2023-04-25 Accepted:2023-05-05 Online:2023-09-21 Published:2023-09-22
Contact: Hai-Long Peng E-mail:hailong.peng@csu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: Ti-Al alloys, chemical effect, atomic structure, ab initio simulations

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.

Key words: Ti-Al alloys, chemical effect, atomic structure, ab initio simulations

中图分类号: (Computer simulation of liquid structure)

61.20.Ja

61.25.Mv (Liquid metals and alloys)

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[J]. 中国物理B, 2023, 32(10): 106101-106101.

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[J]. Chin. Phys. B, 2023, 32(10): 106101-106101.

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Ab initio study of chemical effect on structural properties of Ti-Al melts

Ab initio study of chemical effect on structural properties of Ti-Al melts

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