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Open AccessArticle

Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses

1
Key Laboratory of Advanced Materials (MOE), School of Materials science and Engineering, Tsinghua University, Beijing 100084, China
2
Ames Laboratory, US Department of Energy, Ames, IA 50011, USA
*
Author to whom correspondence should be addressed.
Materials 2019, 12(3), 432; https://doi.org/10.3390/ma12030432
Received: 25 December 2018 / Revised: 24 January 2019 / Accepted: 28 January 2019 / Published: 31 January 2019
(This article belongs to the Special Issue Multi-scale Modeling of Materials and Structures)
Ab initio calculations were conducted to assist the construction of the n-body potential of the Ti-Nb-Al ternary metal system. Applying the constructed Ti-Nb-Al interatomic potential, molecular dynamics and Monte Carlo simulations were performed to predict a quadrilateral composition region, within which metallic glass was energetically favored to be formed. In addition, the amorphous driving force of those predicted possible glassy alloys was derived and an optimized composition around Ti15Nb45Al40 was pinpointed, implying that this alloy was easier to be obtained. The atomic structure of Ti-Nb-Al metallic glasses was identified by short-, medium-, and extended-range analysis/calculations, and their hierarchical structures were responsible to the formation ability and unique properties in many aspects. View Full-Text
Keywords: Ti-Nb-Al system; interatomic potential; atomistic simulation; glass-formation ability (GFA); atomic structure Ti-Nb-Al system; interatomic potential; atomistic simulation; glass-formation ability (GFA); atomic structure
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MDPI and ACS Style

Cai, B.; Liu, J.; Li, J.; Yang, M.; Liu, B. Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses. Materials 2019, 12, 432. https://doi.org/10.3390/ma12030432

AMA Style

Cai B, Liu J, Li J, Yang M, Liu B. Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses. Materials. 2019; 12(3):432. https://doi.org/10.3390/ma12030432

Chicago/Turabian Style

Cai, Bei; Liu, Jianbo; Li, Jiahao; Yang, Menghao; Liu, Baixin. 2019. "Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses" Materials 12, no. 3: 432. https://doi.org/10.3390/ma12030432

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