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Effect of Co content on mechanical properties of laser cladded WC coatings: Insights from first-principle calculation and machine learning
Journal of the Australian Ceramic Society ( IF 1.9 ) Pub Date : 2023-10-04 , DOI: 10.1007/s41779-023-00956-x
Ge Yuan , Zheng Chunyuan , Dai Lingjie , Liu Chun , Kong Dejun

Crystal structures of laser cladded WC-xCo coatings with different Co contents were established to investigate the effects of Co content on their crystallinities and microstrains of WC-xCo coatings. The optimized composite models of WC-xCo coatings were computed using the charge density and density functional theory to obtain the atomic binding models of WC and Co, and XRD spectra were obtained through reflection to calculate the particle sizes and microstrains of WC-xCo coatings with the Scherrer formula. The Poisson's ratios and Young's moduli of WC-xCo coatings were determined using an elastic modulus calculation function, demonstrating a positive correlation among the particle sizes, microstrains and mechanical properties of WC-xCo coatings. Furthermore, machine learning approach was employed to fit and train the linear regression model, allowing for the mapping of the relationships among the proportion of Co elements, particle sizes and micro-strains of WC-xCo coatings.



中文翻译:

Co含量对激光熔覆WC涂层机械性能的影响:来自第一性原理计算和机器学习的见解

建立了不同Co含量激光熔覆WC-xCo涂层的晶体结构,研究了Co含量对WC-xCo涂层结晶度和微应变的影响。利用电荷密度和密度泛函理论计算优化后的WC-xCo涂层复合模型,得到WC和Co的原子结合模型,并通过反射获得XRD谱,计算出WC-xCo涂层的粒径和微应变。谢勒公式。使用弹性模量计算函数确定WC-xCo涂层的泊松比和杨氏模量,证明WC-xCo涂层的粒径、微应变和机械性能之间呈正相关。此外,

更新日期:2023-10-04
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