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

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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 Ti_(40)Al_(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.
作者 冯运 冯艳 彭海龙 Yun Feng;Yan Feng;Hai-Long Peng(School of Materials Science and Engineering,Central South University,Changsha 410083,China)
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第10期556-560,共5页 中国物理B(英文版)
基金 Project supported by the Open Research Fund of Songshan Lake Materials Laboratory, China (Grant No. 2022SLABFN14) the Natural Science Foundation of Hunan Province, China (Grant No. 2021JJ30833)。
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