应变论文Si偏析AlΣ5境界的第一性原理研究.docVIP

应变论文：Si偏析AlΣ5境界的第一性原理研究 【中文摘要】Al-Si合金是多晶体材料，其力学性质与晶界的结合特征密切相关，而这种结合又高度依赖于局域原子结构，而杂质原子在晶界处的偏析会对局域原子结构产生很大的影响。为了解杂质原子Si偏析对晶界的影响，提高和改善Al-Si合金的力学性能，本文对纯AlΣ5(012)晶界及含有杂质原子Si偏析时晶界体系的力学性质进行了研究，论文的主要工作如下：首先，利用重合位置点阵模型理论，建立了AlΣ5(012)晶界模型。其次，利用VASP软件包，通过对模型结构的优化，计算各个体系的总能量和孤立Si原子的总能量，得到原子在晶界中偏析时的束缚能，从而确定了Si原子偏析Al晶界时的占位倾向。最后利用基于密度泛函理论和广义梯度近似的第一性原理方法，并且结合应力拉伸模拟实验方法，进行了Al晶界的第一性原理拉伸实验。得到纯Al晶界以及含有杂质原子Si偏析时，各个晶界体系处于不同应变时的应力，从而确定了各个体系的理论拉伸强度，定量的给出了Si偏析Al晶界时对体系的理论拉伸强度的影响。通过计算得到了各个体系的原子结构和电子结构，进而定性的从电子层次分析了杂质原子Si偏析使得Al晶界的结合性能降低的机制。论文从理论上给出克服这种偏析的可能途径，为材料改性奠定了一定的理论基础，研究结果同时丰富和完善了Al-Si合金材料的力学性能的数据库，为材料的应用提供了基础理论依据。 【英文摘要】Al-Si alloys are polycrystalline materials, whose mechanical property is closelyrelated to the cohesion of the grain boundary. As well, the cohesion is highly dependenton the local atomic structure which is highly impacted by the impurity atom thatsegregates at the grain boundary. In this paper, we studied the mechanical property of thepure AlΣ5(012)[100] grain boundary and the systems with Si segregated to enhance andimprove the mechanical properties of Al-Si alloys.First of all, we established the AlΣ5(012)[100] grain boundary model by thecoincidence site lattice model theory. Secondly, through the optimization of the modelstructure, we calculate the total energy of each system and the total energy of an isolatedSi atom by using the VASP package, by which we determine the placeholder tendency ofSi atoms, when the Si atom segregate at the Al grain boundary. Finally, we implementtensile test at the Al grain boundary by using the first principles method based on densityfunctional theory and generalized gradient approximation with the stress tensilesimulation method. We get the stress of pure Al grain boundary system and the grainboundary systems with Si segregated with the strain Increased, so that we get thetheoretical tensile strength of each system. We analysised the change of the theoreticaltensile strength quantitatively and studied the mechanisms of reduce of the