论文部分内容阅读
首先确定氢原子在Fe_3Al和FeAl中占据间隙位置,然后根据计算的溶氢Fe_3Al和FeAl的价电子结构和键能,研究Fe-Al系金属间化合物的环境脆性.分析得出,Fe-Al系金属间化合物中溶氢后原子状态发生变化,更多的晶格电子为了与氢原子成键转化为共价电子,使晶体内局域金属性下降;同时,由于氢原子参与成键,晶体内形成具有明显各向异性的键络,更易于解理.正是这些原因导致了Fe_3Al和FeAl的环境脆性.
Firstly, the hydrogen atoms occupy the interstitial sites in Fe3Al and FeAl, and then the environmental brittleness of the Fe-Al based intermetallic compounds was studied based on the calculated valence and electron energies of Fe3Al and FeAl. In the intermetallic compound, the atomic state changes after the hydrogen is dissolved, and more lattice electrons are converted into covalent electrons by bonding with the hydrogen atoms to decrease the local metallicity in the crystal. At the same time, due to the participation of hydrogen atoms in the intragranular Forming a significant anisotropy of the bond, easier to cleft.It is precisely these reasons led to the environmental brittle Fe3Al and FeAl.