从从头计算得到的η碳化物（eta-Fe2C）的弹性性质。深冷处理齿轮钢的应用
Elastic properties of eta carbide (eta-Fe2C) from ab initio calculations. Application to cryogenically treated gear steel
摘要：
采用广义梯度近似（GGA）方法，用从头计算密度泛函理论（DFT）计算了η-Fe 2 C（η碳化物）的弹性性质.各向同性的多晶弹性模量的eta-Fe 2C已被计算为从从头计算模拟确定的各向异性单晶弹性常数的平均值。利用计算得到的多晶弹性模量计算了渗碳齿轮钢经浅低温处理（SCT）和深冷处理（DCT）后的弹性模量。然后将该值与从纳米压痕获得的实验值进行比较。结果证实，在DCT钢中观察到的弹性模量的变化可以归因于eta-Fe 2C的析出。在SCT钢和DCT钢之间没有观察到硬度的变化。然后，这些数据被用来评估弹性流体动力润滑（EHL）条件下测试的SCT和DCT钢的表面接触疲劳行为。
英文摘要：
The elastic properties of eta-Fe2C (eta carbide) have been determined from ab initio density functional theory (DFT) calculations using the generalized gradient approximation (GGA). The isotropic polycrystalline elastic modulus of eta-Fe2C has been calculated as the average of anisotropic single-crystal elastic constants determined from the ab initio simulations. The calculated polycrystalline elastic modulus was used to compute the elastic modulus of a case carburised gear steel subjected to shallow cryogenic treatment (SCT) and deep cryogenic treatment (DCT). This value was then compared with experimental values obtained from nanoindentation. The results confirmed that the changes in elastic modulus observed in the DCT steel can be attributed to the precipitation of eta-Fe2C. No changes in hardness have been observed between the SCT steel and the DCT steel. These data were then used to assess the surface contact fatigue behaviour of the SCT and DCT steels tested under elastohydrodynamic lubrication (EHL) conditions.
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