Electronic structure,anisotropic elastic and thermal properties of the η phase Fe6W6C

来源 :第八届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户：p6688718

【摘要】

：

　　The optimized structure,chemical bonding characteristics,elastic and thermal properties of Fe6W6C are investigated by the first principle calculations with

【作者】

：

XiaoYuChong[1]YeHuaJiang[1]RongZhou[1]HongZhu[2]JingFeng[3]

【机构】

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Faculty of Material Science and Engineering,Kunming University of Science and Technology,Kunming 650

【出处】

：

第八届国际分子模拟与信息技术应用学术会议

【发表日期】

：

2016年期

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　　The optimized structure,chemical bonding characteristics,elastic and thermal properties of Fe6W6C are investigated by the first principle calculations with and without dispersion-corrected methods combined with the quasi-harmonic approximation.The bonding behaviors of Fe6W6C are discussed by the density of states and Mulliken population analysis.Anisotropy of shear and Young's moduli are characterized by three-dimensional surface contours and the planar projections on different planes.Anisotropy of the minimum thermal conductivity of Fe6W6C is discussed based on Cahill's model and Clarke's model and the values are 1.38 and 1.26Wm-1 K-1 predicted by these two models.Moreover,the 3D representation of the anisotropic thermal conductivity of Fe6W6C is obtained based on the Clarke's model and anisotropic Young's modulus.

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Electronic structure,anisotropic elastic and thermal properties of the η phase Fe6W6C

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