Christensen Mikael, Wahnström Göran, Allibert Colette, Lay Sabine
Department of Applied Physics, Chalmers University of Technology SE-412 96 Göteborg, Sweden, and Göteborg University, SE-412 96 Göteborg, Sweden.
Phys Rev Lett. 2005 Feb 18;94(6):066105. doi: 10.1103/PhysRevLett.94.066105.
The morphology of WC grains is examined by ab initio calculations, and by transmission electron microscopy in a WC-Co cemented carbide. Two compositions are studied to determine the effect of carbon chemical potential on the shape development. The WC grains are found to be truncated triangles, and the grain morphology is adequately reproduced by the ab initio calculations. The energy difference between the two types of grain facets is shown to be due to the formation of stronger bonds with more covalent character between low coordinated W and Co atoms at one type of facet.
通过从头算计算以及在WC-Co硬质合金中利用透射电子显微镜对WC晶粒的形态进行了研究。研究了两种成分以确定碳化学势对形状发展的影响。发现WC晶粒为截顶三角形，并且从头算计算能够充分再现晶粒形态。结果表明，两种类型的晶粒小面之间的能量差异是由于在一种小面上低配位的W和Co原子之间形成了具有更强共价性质的键。
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