材料的微观结构和变形机制决定了其强度和塑性。特别是位错的成核和运动在晶体材料的塑性变形过程中起着至关重要的作用。本工作采用分子动力学模拟方法，研究了α-Fe沿着[010]、[111]、[\mathrm{1}\overline{\mathrm{1}}\mathrm{0}]及[\mathrm{11}\overline{\mathrm{2}}]晶向单向拉伸条件下的变形热-动力学行为，分析了相应的位错产生和演变。结果表明，沿不同晶向拉伸时材料表现出不同的屈服强度，由高到低依次为[111]、[\mathrm{1}\overline{\mathrm{1}}\mathrm{0}]、[\mathrm{11}\overline{\mathrm{2}}]、[010]。沿不同的晶向拉伸时，位错密度变化趋势、位错类型及位错萌生时间均有不同，位错萌生时间越早，材料屈服强度越低。温度升高一般会使得单晶Fe在拉伸过程中位错萌生的时间提前，同时伴随弹性模量和强度的降低。对位错演化的热-动力学和广义稳定性分析表明，拉伸过程的热力学驱动力与动力学能垒的变化趋势相反，则广义稳定性数值与晶向及温度相关。

The microstructure and deformation mechanisms determine the strength and plasticity of structural materials. Specifically, the nucleation and movement of dislocations play a crucial role in the plastic deformation processing of crystalline materials. Just like the phase transformation, the plastic deformation and evolution of dislocations can be described as a kinetic behavior resulting from a thermodynamic driving force. In recent years, this research group has introduced the concept of thermo-dynamic correlation,which reflects the correlation between thermodynamics and kinetics as a trade-off relationship between thermodynamic driving forces (ΔG) and kinetic energy barriers (Q). It was found that an increase in ΔG is always accompanied by a decrease in Q in the processes of phase transformations and plastic deformations, and vice versa. Based on the so-called synergy rule of thermodynamics and kinetics, a new idea for the design and optimization of mechanical properties of materials has been proposed, that is the generalized stability criteria for phase transformation and deformation. The ΔG and Q are correlated by the concept of generalized stability, and it was suggested by many cases of metallic materials design that high driving forces and high generalized stability correspond to high strength and high ductility. To understand the thermo-dynamic correlation in the material deformation process and apply the generalized stability criteria for materials design, it is essential to comprehend the law of dislocation movement and evolution, and quantitatively describe the relationship between the driving force and the energy barrier of dislocation movement. The molecular dynamics (MD) simulation method has become an important means of studying the deformation mechanism of materials, dispite some limitations such as high deformation rate and small size of the description object. In this work, the thermo-kinetic behaviors of α-Fe deformation along [010], [111], [1\overline{\mathrm{1}}0], and [11\overline{\mathrm{2}}] crystal directions under uniaxial tension were studied by using MD simulation. The dislocation generation and evolution of α-Fe during the tensile process were analyzed. The results indicate that the yield strength of the material varies along the grain direction, with the order from high to low being [111], [110], [11\overline{\mathrm{2}}], and [010]. When stretching along different crystal directions, the trend of dislocation density, dislocation type, and dislocation initiation time differs. The earlier the dislocation initiation time, the lower the yield strength. Generally, the dislocation initiation time of single crystal iron advances with an increase in temperature and a decrease in elastic modulus and strength. The results of thermo-kinetic and generalized stability analysis of dislocation evolution show that the thermo-kinetic driving force is opposite to the kinetic energy barrier, and the generalized stability value depends on crystal orientation and temperature.