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激光选区熔化技术有望实现复杂形状非晶合金部件的制造, 但晶化现象难以避免. 基板是激光选区熔化装置的重要部件, 对打印件质量及微观结构有不容忽视的影响, 但关于其对打印样品影响的研究还不多见. 本文利用分子动力学模拟, 在原子尺度探究了Fe50Cu25Ni25非晶合金激光选区熔化过程中基板温度对晶化及原子团簇的影响. 研究发现, 基板温度低于750 K时, 面心立方(FCC)晶相结构的特征键对1421含量及相应的$ \left\langle{0, {\mathrm{ }}4, {\mathrm{ }}4, {\mathrm{ }}6}\right\rangle $面心立方团簇含量随基板温度升高而明显增加; 基板温度接近玻璃转变温度时, 键对和团簇的演变同时受玻璃形成能力、熔体和冷却速率等的共同影响. 本研究揭示了铁基非晶合金激光选区熔化过程中原子团簇随基板温度的演变及其原子尺度的晶化, 为理解与调控非晶晶化提供了新的思路.Selective laser melting (SLM) has potential to prepare complex shaped amorphous alloy parts , however, the almost inevitable crystallization makes it very difficult to obtain excellent performance parts. Most of studies focus on improving properties by optimizing parameters such as laser power, scanning speed, and scanning strategy . As is well known, the substrate is an important component in SLM devices, which directly supports and contacts the initial powder and melting pool, affecting the absorption and transfer of heat, the formation and cooling of the melting pool, and therefore exerts a significant influence on the quality and microstructure of printed parts. However, there is relatively little research on its influence. It is important and necessary to understand the influence of substrate temperature on crystallization behavior of Fe-based amorphous alloy during SLM process. Molecular dynamics (MD) simulations can provide direct evidence for the evolution of clusters and band pairs, which can help clarify the crystallization mechanism and alleviate the crystallization. In this work, the influence of substrate temperature on the crystallization and evolution of atomic clusters in Fe50Cu25Ni25 amorphous alloy during SLM is investigated on an atomic scale, using MD simulation under different substrate temperatures (300–900 K), laser power values (500–800 eV/ps), and scanning speeds (0.1–1.0 nm/ps). The research results show that when the substrate temperature is lower than 750 K, the content of characteristic bond pair 1421 and the corresponding $ \left\langle{0,{\mathrm{ }}4,{\mathrm{ }}4,{\mathrm{ }}6}\right\rangle $ cluster increase with the substrate temperature rising, thereby increasing face-centered cubic bond pair and cluster and promoting the crystallization. When the substrate temperature rises to a value close to the glass transition temperature, the evolution of bond pairs and clusters becomes complex, which is influenced by the collaborative and competitive effects, such as the ability to form glass, melting and cooling rate. This work reveals the evolution of atomic clusters and band pairs in the SLM process of Fe-based amorphous alloys, and the initiation of crystal phases at different substrate temperatures, providing new ideas for understanding and regulating crystallization.
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Keywords:
- Fe-based amorphous alloy /
- selective laser melting /
- molecular dynamics simulation /
- substrate temperature /
- crystallization
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图 1 Fe50Cu25Ni25的玻璃转变温度(a)和熔点温度(b)
Fig. 1. Glass transition temperature (a) and melting point temperature (b) of Fe50Cu25Ni25.
图 2 SLM 模拟体系示意图 (a) 透视图; (b) 正视图
Fig. 2. SLM simulation system diagram: (a) Perspective view; (b) front view.
图 3 (a) 1421键对含量和(b)晶体及非晶键对含量随基板温度的变化
Fig. 3. Changes of (a) 1421 bond pair content (b) crystal and amorphous bond pairs with substrate temperature.
图 4 不同扫描速率下基板温度对FCC团簇和冷却速率的影响 (a) 0.1 nm/ps; (b) 0.5 nm/ps; (c) 0.8 nm/ps; (d) 1 nm/ps
Fig. 4. Effects of substrate temperature on FCC clusters and cooling rate under different scanning speeds: (a) 0.1 nm/ps; (b) 0.5 nm/ps; (c) 0.8 nm/ps; (d) 1 nm/ps.
图 5 熔池温度随基板温度的变化 (a) 300 K; (b) 450 K; (c) 600 K; (d) 750 K; (e) 900 K; (f) 熔体峰值温度、熔体停留时间和冷却速率随基板温度的变化
Fig. 5. Variation of the molten pool temperature with substrate temperatures: (a) 300 K; (b) 450 K; (c) 600 K; (d) 750 K; (e) 900 K; (f) the variation of the melt peak temperature, melting duration, and cooling rate.
表 1 基板温度对样品晶体和非晶键对的影响
Table 1. Effects of substrate temperatures on crystal and amorphous bond pairs.
样品 基板
温度
/K扫描
速率
/(nm·ps–1)激光
能量密度/
(J·mm–3)晶体
键对含量
/%非晶
键对含量
/%1 300 0.1 39.2 62.1 16.4 2 0.5 7.8 37.7 31.2 3 0.8 4.9 33.4 31.8 4 1 3.9 27.9 36.5 5 450 0.1 39.2 64.6 12.8 6 0.5 7.8 40.3 27.2 7 0.8 4.9 46.7 21.6 8 1 3.9 34.2 30.4 9 600 0.1 39.2 64.9 18.4 10 0.5 7.8 54.8 17.2 11 0.8 4.9 49.7 18.4 12 1 3.9 46.0 19.6 13 750 0.1 39.2 72.0 5.1 14 0.5 7.8 54.0 16.5 15 0.8 4.9 48.7 20.8 16 1.0 3.9 61.6 13.0 17 900 0.1 39.2 65.7 5.7 18 0.5 7.8 59.3 10.8 19 0.8 4.9 43.5 22.6 20 1 3.9 55.0 13.1 
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