Ni-Mn-Ga-Ti铁磁形状记忆合金的相稳定性和磁性能的第一性原理计算

白静,石少锋,王锦龙,王帅,赵骧

First-Principles Calculations of Phase Stability and Magnetic Properties of Ni-Mn-Ga-Ti FerromagneticShape Memory Alloys

Jing BAI,Shaofeng SHI,Jinlong WANG,Shuai WANG,Xiang ZHAO

表3 Ni₈Mn_4-_xGa₄Ti_x (x=0、0.5、1、1.5和2)合金奥氏体相的原子磁矩(M^Ni、M^Mn、M^Ga和M^Ti)和总磁矩(M^tot)的计算结果

Table 3 Calculated results of atomic magnetic moments (M^Ni, M^Mn, M^Ga and M^Ti) and total magnetic moments (M^tot) of austenitic Ni₈Mn_4-_xGa₄Ti_x (x=0, 0.5, 1, 1.5 and 2) alloys (10^-23 A·m²)

x	M^Ni	M^Mn	M^Ga	M^Ti	M^tot
0	0.325 (0.334^[42])	3.085 (3.181^[42])	-0.050 (-0.037^[42])		3.732 (3.867^[42], 3.960^[43])
0.5	0.201~0.326	3.065~3.130	-0.056~-0.022	-0.077	3.222
1	0.179~0.189	3.021~3.144	-0.072~-0.019	-0.115	2.631
1.5	0.100~0.192	3.055~3.135	-0.057~-0.016	-0.100~-0.011	2.189
2	0.090~0.095	3.063	-0.042~-0.017	-0.051	1.680