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2 Ni8Mn4-xGa4Tix (x=0、0.5、1、1.5和2)合金顺磁奥氏体和铁磁奥氏体的总能量(Etot (PA)和Etot (FA))和二者的能量差(ΔEtot)以及估算的Curie温度(TC)

Table 2 Total energies of the paramagnetic and ferromagnetic austenites (Etot (PA) and Etot (FA)), the total energy difference between the paramagnetic and ferromagnetic states (ΔEtot) and evaluated Curie temperature (TC) of Ni8Mn4-xGa4Tix (x=0, 0.5, 1, 1.5 and 2) alloys using scale factor method

x Etot (PA) / eV Etot (FA) / eV ΔEtot / eV Evaluated TC / K 0 -91.214 -95.471 4.257 365 0.5 -91.708 -95.375 3.667 314 1 -92.222 -95.290 3.069 263 1.5 -92.740 -95.211 2.471 212 2 -93.239 -95.127 1.888 162