Electronic structure,anisotropic elastic and thermal properties of the η phase Fe6W6C
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.
Carbides First principles calculation Electronic structure Thermal conductivity Anisotropy
XiaoYu Chong YeHua Jiang Rong Zhou Hong Zhu Jing Feng
Faculty of Material Science and Engineering,Kunming University of Science and Technology,Kunming 650 Department of Materials Science and Engineering,Massachusetts Institute of Technology,Cambridge,MA 0 Faculty of Material Science and Engineering,Kunming University of Science and Technology,Kunming 650
国内会议
大连
英文
462-468
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）