各向异性
单调函数
材料科学
参数化(大气建模)
堆积
钛
曲面(拓扑)
基面
密度泛函理论
格子(音乐)
热力学
凝聚态物理
数学
物理
计算化学
冶金
数学分析
化学
几何学
光学
辐射传输
核磁共振
声学
标识
DOI:10.1080/01418619208247999
摘要
Abstract It is shown that any force model using short-range pair-functional interactions can only have three independent h.c.p. elastic constants. Empirical data show that these elastic properties are nearly realized in a number of materials. A new parametrization of a Finnis-Sinclair-type many-body potential for titanium is presented using these relations. Particular care is taken to describe the anisotropy of the shear constants and the deviation of the c/a lattice parameter ratio from ideal, while maintaining smooth monotonic functions. Energies, stresses and reconstruction modes of various low-index surfaces are calculated and general rules for surface stability are proposed. Various stacking faults on the basal and pyramidal plane are investigated.
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