原子掺杂对单元材料结晶能力的影响  

Influence of doping on the crystallization ability of mono-component materials

作　　者：彭坤[1] 明辰[1] 叶祥熙[1] 张文献[2] 庄军[2] 宁西京[1] 

机构地区：[1]复旦大学现代物理研究所教育部应用离子束物理重点实验室,上海200433 [2]复旦大学光科学与工程系,上海200433

出　　处：《物理学报》2010年第10期7245-7251,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10574030)资助的课题~~

摘　　要：2009年我们建立了一个凝结势模型用以预测材料形成单晶体的能力,表明单元体材料(Ni,Al,Cu,Ar,Mg)的结晶能力随凝结势的增大而单调增强.本文将凝结势模型应用于二元材料体系,并结合分子动力学模拟研究了6%Al原子掺杂对于Ni单晶材料结晶能力的影响.模拟结果发现,Al元素的掺杂会大大减弱Ni单晶的结晶能力,在此基础上提出了二元材料体系凝结势的定义,表明凝结势模型可广泛应用于预测二元体材料的结晶能力。Recently,we developed a condensing potential model to predict the ability for materials to form single crystals,and it showed that the ability of mono-component materials（Ni,Al,Cu,Ar,Mg） increases monotonically with the increasing condensing potentials.The present work applied the condensing potential model to binary-component materials.Via molecular dynamics simulations,we investigated the influence of 6 wt% Al doping on the crystallization ability of Ni crystal and found that the doping heavily decreased the crystallization ability.Then a condensing potential model for binary-component materials was developed and was shown as a promising tool to predict the crystallization ability of binarycomponent materials.

关 键 词：单晶材料 结晶学 分子动力学 凝结势模型 

分 类 号：O483[理学—固体物理]