Fe基体中包含Cu团簇的Fe-Cu二元体系在升温过程中结构变化的原子尺度计算

发布时间：2018-10-11 08:10

【摘要】：采用基于嵌入原子方法的分子动力学方法模拟了具有体心立方晶格结构的Fe基体中包含小尺寸Cu纳米粒子的Fe-Cu二元体系在升温过程中的原子堆积结构变化.进行了Cu原子均方位移、Cu原子对分布函数和原子的径向密度分布函数的计算,并对纯Cu原子区、Fe-Cu界面区和纯Fe基体区的分区域原子堆积结构进行了分析.结果表明,Fe基体内Cu团簇的尺寸及其在Fe基体内所能占据区域的大小,对不同温度下的Cu团簇内原子堆积结构及Fe基体的原子堆积结构具有影响.升温过程中不同尺寸受基体约束Cu团簇对Fe基体结构改变的影响表现出很大差异.对于Fe_(bulk)-Cu_(135)体系,基体的应变临近Fe-Cu界面区,同时在团簇中间的基体区域出现大量空位缺陷和应变集中区;对于Fe_(bulk)-Cu_(141)体系,随温度升高,基体中出现的应变区域表现为小尺寸、数量多向大尺寸、小数量的变化.
[Abstract]:Molecular dynamics method based on embedded atom method was used to simulate the atomic stacking structure of Fe-Cu binary system with bulk centered cubic lattice (Fe) matrix containing small Cu nanoparticles during the heating process. The mean square shift of Cu atoms, the calculation of the distribution function of Cu atoms and the radial density distribution function of atoms were carried out. The atomic stacking structures in the pure Cu atom region, the Fe-Cu interface region and the pure Fe matrix region were analyzed. The results show that the size of Cu cluster in Fe group and the size of the region it can occupy in Fe group have an effect on the atomic stacking structure of Cu cluster and the atomic packing structure of Fe matrix at different temperatures. In the process of heating, the effect of Cu clusters with different sizes on the Fe matrix structure changes is very different. For Fe_ (bulk)-Cu_ (135) system, the strain of the matrix is near the Fe-Cu interface, and a large number of vacancy defects and strain concentration zones appear in the matrix region in the middle of the cluster. For the Fe_ (bulk)-Cu_ (135) system, the strain region in the matrix exhibits a small size with the increase of temperature. The change of quantity to large size and small quantity.
【作者单位】：东北大学材料科学与工程学院;东北大学材料各向异性与织构教育部重点实验室;
【基金】：国家自然科学基金(批准号:51171044,51671051) 辽宁省自然科学基金(批准号:2015020207) 中央高校基本科研业务费(批准号:N140504001)资助的课题~~
【分类号】：O469

【相似文献】