Abstract
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.
Highlights
Al-based metallic glasses were discovered around 1960, and they have plenty of potential applications owing to their unique properties, i.e., high corrosion resistance and excellent wear resistance, high strength, and superior hardness [1,2,3]
We further examined whether the potential was consistent with the atomic interactions in a non-equilibrium state, i.e., comparing the equation of state (EOS) derived from the constructed potential with the Rose Equation [53]
By means of multiple structural characterizations, a series of hierarchical structural analysis to the short-range order (SRO), medium-range order (MRO), and even an expanded scale was performed for the Ti15 Nb45 Al40 metallic glass
Summary
Al-based metallic glasses were discovered around 1960, and they have plenty of potential applications owing to their unique properties, i.e., high corrosion resistance and excellent wear resistance, high strength, and superior hardness [1,2,3]. Tg ) [15], and the new parameter γ = Tx /(Tg + Tm ) [16], where Tg , Tx and Tm are the glass transition temperature, onset crystallization temperature, and melting temperature, respectively These criteria are still empirical or semi-empirical regulations, sometimes limited in predicting the GFA of metallic glasses and failing to provide valuable guidance for the composition design and preparation of metallic glasses [17,18]. On the SRO scale, we mainly analyzed the local neighboring clusters around atoms [24,25,26,27,28,29,30,31] It has been authenticated by experimental studies that icosahedral or icosahedral-like clusters are the basic building component in metallic glasses. Clarifying the multi-hierarchical structural characteristics is vital to further demonstrate the structure-property relationship in metallic glass
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