Co、Ni和Ga合金化对DO19-Ti3Al弹性性能影响的第一性原理研究  

First-principles study on the elastic properties of Do19-Ti3Al by the Co, Ni and Ga alloying

作　　者：张超彦[1] 张丽霞[1] 侯华[2] ZHANG Chao-Yan;ZHANG Li-Xia;HOU Hua(Xuzhou College of Industrial Technology,Xuzhou 221100,China;The North University of China,Taiyuan 030051,China)

机构地区：[1]徐州工业职业技术学院,徐州221100 [2]中北大学,太原030051

出　　处：《原子与分子物理学报》2019年第6期1025-1030,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51204147);江苏省社科基金(2018SJA1031)

摘　　要：采用第一性原理的方法研究了Co、Ni和Ga元素对DO 19-Ti3Al晶体的弹性性能的影响,结果表明:Co和Ni原子倾向于置换Ti原子而Ga原子则更倾向于置换Al原子;Co和Ni元素固溶可以减弱晶体内部电子杂化效应从而增大Ti3Al晶体的本征塑性,其中Co元素的对晶体的本征塑性的增大效果显著;Ga元素固溶后Ti 3 Al晶体的强度和硬度将得到提高.The effects of Co,Ni and Ga elements on the elastic properties of Ti 3 Al crystals were investigated by first-principles method.The results show that Co and Ni atoms tend to displace Ti atoms and Ga atoms tend to displace Al atoms;The solid solution of Co and Ni can weaken the internal electron hybridization effect of the crystal and increase the intrinsic plasticity of Ti 3 Al crystal.The effect of Co element is the best.The strength and hardness of Ti 3 Al crystal will be improved after the solid solution of Ga element.

关 键 词：合金化 TI 3 Al 第一性 弹性性能 

分 类 号：O65[理学—分析化学]