首页|不锈钢表面Al/Cu涂层制备与第一性原理计算

不锈钢表面Al/Cu涂层制备与第一性原理计算

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为了研究Al/Cu涂层中金属间化合物的生成顺序和形成机理,在304 不锈钢基体表面制备了Al/Cu涂层.对试样进行热处理使得Al/Cu涂层原位反应生成金属间化合物,随后测试了涂层的高温抗氧化性能.采用第一性原理计算Al-Cu金属间化合物的焓、熵、吉布斯自由能和热容等数据.将热力学和扩散动力学相结合,提出有效生成自由能模型来预测化合物在Al/Cu界面的生成顺序.结果表明:Al/Cu涂层中首先形成Al2 Cu相,在Al/Cu界面处出现了AlCu相,加热时间增加至20h后出现了富Cu的Al4 Cu9 相.由第一性原理计算得出,Al-Cu金属间化合物的形成顺序为Al2 Cu→AlCu→Al4 Cu9,与实验结果一致.此外,氧化实验结果表明,涂层具有良好高温抗氧化性能.
Preparation and first principle calculation of Al/Cu coating on stainless steel surface
To study the formation sequence and mechanism of intermetallic compounds in Al/Cu coatings,Al/Cu coating was prepared on 304 stainless steel substrate.Subsequently,the samples were heat treated to obtain intermetallic compounds by in-situ reaction within Al/Cu coating.In addition,the oxidation resistance of the coating at high temperatures was tested.First principles were used to calculate the enthalpy,entropy,Gibbs free energy and heat capacity of Al-Cu intermetallic compounds.Through the combination of thermodynamics with diffusion dynamics,an effective free energy of formation model was proposed to predict the formation sequence of compounds at the Al/Cu interface.The results show that the Al2 Cu phase is formed first within the Al/Cu coating,the AlCu phase appears at the Al/Cu interface,and the Cu-rich Al4 Cu9 phase appears as the heating time increases to 20 h.The formation sequence of Al-Cu intermetallic compounds is Al2 Cu→AlCu→Al4 Cu9,which is obtained by first principle calculation and is consistent with the experimental results.The oxidation experimental results show that the coating has excellent oxidation resistance at high temperatures.

Al/Cu coating304 stainless steelarc sprayingplasma sprayingfirst principle calculationintermetallic compoundhigh temperature oxidation resistanceheat treatment

李德元、李光全、张楠楠

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沈阳工业大学 材料科学与工程学院,辽宁 沈阳 110870

Al/Cu涂层 304不锈钢 电弧喷涂 等离子喷涂 第一性原理计算 金属间化合物 抗高温氧化 热处理

辽宁省自然科学基金辽宁省"兴辽英才计划"项目

2019-MS-247XLYC1807178

2024

10.7688/j.issn.1000-1646.2024.02.08

沈阳工业大学学报
沈阳工业大学

沈阳工业大学学报

CSTPCD北大核心
影响因子：0.62
ISSN：1000-1646
年,卷(期)：2024.46(2)
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