本项目拟以轻金属的典型代表γ-TiAl为研究对象，采用密度泛函理论和分子动力学模拟技术，在充分研究晶体的可能滑移系未驰豫和弛豫的整体堆垛层错能曲线详细数据的基础上，深入研究γ-TiAl的位错运动和形变的动力学特征；探索叠加在金属键中的极性共价键的强度及其对派纳力各向异性的影响，研究金属键中的极性共价键与晶体的各向异性之间的物理关联；综合运用固体声场理论、弹性理论和张量理论，建立矢量场框架下在各向异性晶体中声子的传输与聚焦的数学物理模型和理论处理方法。本课题研究成果将揭示γ-TiAl的室温脆性的机理，为今后其它轻金属合金室温脆性以及位错研究中存在的类似问题的解决提供理论参考。

The research will investigate the dynamic characteristics of γ-TiAl dislocation and deformation, using density functional theory and molecular dynamics simulation technology together with the stacking fault energy data of slip system relaxation or non-relaxation. Furthermore, we investigate the strength of polar covalent bonds in the metallic bonding, and the influence on anisotropy of P?N Stress. In order to find the mathematical physical model and theoretical methods of phonon transmission and phonon focus in anisotropic crystals, we use the theories of solid sound field theory, elastic theory, and the theory of tensor. This research will uncover the mechanism in the light metal alloy at room temperature brittleness, and provide the theoretical reference in similar problems.