The calculation of surface energy of metals al , cu and ni by using the molecular dynamics combining the eam potential , we calculated the surface energy of some high miller index surfaces belong to the ( 001 ) to ( 111 ) and ( 001 ) to ( 110 ) in al , cu and ni 金属表面的表面能的计算基于半经验嵌入原子势( eam )的分子动力学方法,对al 、 cu 、 ni三种金属位于[ 001 ]晶带和[ - 110 ]晶带的高密勒指数表面的表面能进行了分子动力学模拟计算,计算结果同已有的实验结果相符合。
At present , the studies on this are mainly focus on the surface geometry structure . little is payed for the electronic structure . in this dissertation , the surface properties of high miller index surface of metals and semiconductors were studies by using the molecular dynamics method , the scattering theoretical method and the ab initio quantum mechanical molecular dynamics simulations 金属和半导体材料的高密勒指数表面是目前表面科学研究的一个热点问题,也是值得更进一步研究的问题,目前的研究主要集中在对表面几何结构的确定,而对表面电子特性的认识几乎很少涉及,本文根据目前实验上对一些表面已有的研究结果,在理论上对一些金属、半导体的高密勒指数表面的表面能和表面电子结构进行了研究。
密: secret指数: index number; index布拉菲-密勒指数: bravais miller indices布喇菲-密勒指数: bravais-miller indices分数密勒指数: fractional miller indices米勒指数: mill's index; miller index; miller indices布拉维米勒指数: bravaismiller indices密勒布喇菲指数: miller bravais indices密勒: jean baker miller; john stuart mill; miller's rule密勒法: miller process密勒码: miller code托密勒: ptolemaic多普勒指示器: doppler indicator; doppler scope密勒编码: miller coding密勒代码: miller code密勒电路: miller circuit密勒电桥: miller bridge密勒电容: miller capacitance密勒定理: millman's theorem密勒定律: law of rational intercepts; miller law密勒辐射器: miller radiator密勒符号: miller's symbol密勒积分器: miller integrator密勒记法: miller's notation密勒记号: miller's notation