气相沉积bcc薄膜时的织构与价电子结构的关系

Relationship between the texture and the valence electron structure of bcc thin films vapor deposited on polycrystal or amorphous substrate

应用固体与分子经验电子理论计算了不同bcc金属中团簇的共价电子对总数,结合团簇键能与气相沉积过程中的形核率的关系,认为在非晶或多晶基底上气相沉积bcc金属薄膜时,在较低温度不出现织构;在适当的温度下最可能出现(110)平行基底的织构,(112)、(100)的织构也可能出现,但不会出现(111)织构;温度升高将使不同取向的织构先后消失。推测与现有实验事实符合较好。这一理论和方法还可以继续扩展到hcp金属和化合物等其它薄膜的织构研究。

The total number of covalent electron pairs of the clusters in bcc metals was calculated. Combining the calculation results with the relationship between the bond energies of the clusters and their nucleation rates during vapor deposition, the following deductions were obtained. When bcc films are vapor deposited on polycrystal or amorphous substrate, no texture will forms if the temperature is low. At proper temperature range, the most possible texture is the （110） paralleling the surface of the substrate, Meanwhile the （112） or （100） texture may also appear, but the （111 ） texture will not appear. When the temperature is too high, the different textures will disappear early or later. The deductions accord well with existing experiment results. These theory and method can also be expanded to the researches of the textures of other films such as hop metals or compounds.