Insight into the structure and tribological and corrosion performance of high entropy (CrNbSiTiZr)C films: First-principles and experimental study
Insight into the structure and tribological and corrosion performance of high entropy (CrNbSiTiZr)C films: First-principles and experimental study
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深入了解高熵 (CrNbSiTiZr)C 薄膜的结构、摩擦学和腐蚀性能：第一原理和实验研究
DOI：
10.1016/j.surfcoat.2021.127468
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发表时间：
2021-09
影响因子：
5.4
通讯作者：
Lu Zhibin
中科院分区：
文献类型：
--
作者：
Wang Junjun;Zhang Honglin;Yu Xu;Wang Linqing;Huang Weijiu;Lu Zhibin
通过第一性原理计算，分析了高熵合金（CrNbSiTiZr）C形成的热力学参数，研究了高熵合金（CrNbSiTiZr）C形成的可能性。然后，采用射频反应磁控溅射法成功地制备了（CrNbSiTiZr）C薄膜。理论分析结果表明，（CrNbSiTiZr）C的混合焓和混合熵分别为18.45 kJ/mol和0.805 R，表明（CrNbSiTiZr）C在2758 K以上是热力学稳定的。实验结果表明，（CrNbSiTiZr）C薄膜中各金属元素的浓度接近等摩尔比，薄膜中形成了Cr 3C 2、NbC、SiC、TiC、ZrC和氧化物的混合物。此外，所制备的薄膜具有单一的B1结构，具有（111）择优取向，并表现出高的纳米硬度、弹性模量和断裂韧性。（CrNbSiTiZr）C薄膜的摩擦系数和磨损率分别为0.3和4.2 × 10− 6 mm 3/N·m。在3.5 wt% NaCl溶液中，薄膜具有上级耐蚀性，正Ecorr值为−189 mV，低Icorr值为0.0026 μA/cm 2。根据理论分析和实验结果，该膜具有优异的机械、摩擦学和腐蚀性能，可用于工业应用。
The formation possibility of high-entropy alloy (CrNbSiTiZr)C was first studied by analyzing thermodynamics parameters through first-principles calculation. Then, the (CrNbSiTiZr)C film was successfully deposited by reactive radio frequency magnetron sputtering. Theoretical analysis results show that the mixing enthalpy and entropy values of (CrNbSiTiZr)C were 18.45 kJ/mol and 0.805 R, respectively, indicating that (CrNbSiTiZr)C is thermodynamically stable above the temperature of 2758 K. Experimental results show that the concentration of each metal element in the film is near an equimolar ratio and a mixture of Cr3C2, NbC, SiC, TiC, ZrC, and oxide formed in the (CrNbSiTiZr)C film. Moreover, the as-prepared film possesses a single B1 structure with a (111) preferred orientation and exhibits high nanohardness, elastic modulus, and fracture toughness. The friction coefficients and wear rate of the (CrNbSiTiZr)C film is as low as 0.3 and 4.2 × 10−6mm3/N·m, respectively. The film also shows a superior corrosion resistance in a 3.5 wt% NaCl solution, a positive Ecorrand a low icorrvalue of −189 mV and 0.0026 μA/cm2, respectively. The film is proposed for industrial applications given its excellent mechanical, tribology, and corrosion performance and based on the theoretical analysis and experiment results.
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(TaNbHfTiZr)C 高熵碳化物在压力下的结构、机械和电子性能：从头算研究
DOI：
10.1016/j.physb.2018.09.014
发表时间：
2018-12
期刊：
Physica B: Condensed Matter
影响因子：
--
作者：
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通讯作者：
Bi-Yu Tang
影响因子：
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作者：
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影响因子：
16.6
作者：
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通讯作者：
Maria JP
影响因子：
3.9
作者：
STERN, M;GEARY, AL
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影响因子：
6.2
作者：
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