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α-Fe的氢脆很受重视,尤其对其机理研究,人们做了大量的工作.一般认为,脆断取决于原子间键的特性.有人认为,α-Fe的氢脆机理是氢原子的溶入降低了裂纹尖端原子间的结合力,减少了{100}面的解理应力,但又有人认为,氢并不降低铁原子的键合力.可见,迄今氢致α-Fe变脆的机理尚不完全清楚.本文通过计算含氢α-Fe解理面间原子结合键的键能,分析了氢原子对α-Fe键结构特性及电子分布的影响,发现氢原子溶入后改变了Fe原子的状态,使晶体中不同解理面的强度出现了严重的各向异性,并且,显著降低了晶体中的晶格电子数.我们认为,这可能是使α-Fe易于解理断裂的原因.
Hydrogen embrittlement of α-Fe is very important, especially for its mechanism of study, people have done a lot of work.It is generally believed that brittle fracture depends on the characteristics of atomic bonds.It is believed that the α-Fe hydrogen embrittlement mechanism is hydrogen The dissolution reduces the binding force at the tip of the crack tip and reduces the cleavage stress of the {100} plane, but some people think that hydrogen does not lower the bonding force of the iron atom. It is not yet fully understood.In this paper, by analyzing the bond energies of atomic bonds between hydrogen-containing α-Fe cleavage planes, the influence of hydrogen atoms on the structure and electron distribution of α-Fe bonds has been studied. The state of atoms causes severe anisotropy in the intensities of the different cleavage planes in the crystal and significantly reduces the number of lattice electrons in the crystal, which we think may be the reason for the easy cleavage of α-Fe .