金属间化合物Ni_3Al反相畴界能及层错能的改进分析型嵌入原子法计算

Energy calculation of the antiphase boundary and stacking fault in intermetallic compound of Ni_3Al by MAEAM

采用改进分析型嵌入原子法(modified analytical embedded atom method,MAEAM),计算了L12型金属间化合物Ni3Al的层错能及可能存在的3种反相畴界(001)(、011)和(111)的畴界能,其数值分别为16.43、61.77、78.22和132.50 mJ/m2.从能量最小化考虑,在越过居里点(Tc=1 395℃)的降温过程中,金属间化合物Ni3Al发生无序与有序相变的最可几界面依次为堆垛层错、(001)(、011)和(111)反相畴界.

With modified analytical embedded atom method （MAEAM）, both the stacking fault energy （SFE） and antiphase boundary energies （APBE） of three possible crystal planes （001）, （011） and （111） in intermetallic compound L12 type Ni3Al have been calculated to be 16.43, 61.77, 78.22 and 132.50 mJ/m^2 respectively. From energy minimization, in the process of disorder-order phase transformation in intermetallic compound Ni3Al, the favorable boundary should be stacking fault, （001）, （011） and （111） successively, while the temperature is falling across the Curie point （Tc = 1 395℃ ）.