FeMnP_(1-x)T_x(T=Si,Ga,Ge)系列化合物机械性能的第一性原理研究  

First principles study of mechanical properties of FeMnP_(1-x)T_x(T=Si, Ga, Ge) compounds

作　　者：马爽[1] 乌仁图雅[1] 特古斯[1] 武晓霞[2] 管鹏飞 那日苏[1] 

机构地区：[1]内蒙古师范大学物理与电子信息学院,呼和浩特010022 [2]内蒙古科技大学理学院,包头014010 [3]北京计算科学研究中心,北京100193

出　　处：《物理学报》2017年第12期216-223,共8页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11464037);内蒙古自然科学基金(批准号:2016MS0113)资助的课题~~

摘　　要：以密度泛函理论为基础,使用投影缀加波方法、VASP程序包研究了FeMnP_(1-x)T_x(T=Si,Ga,Ge)化合物的力学性质,结果表明FeMnP_(1-x)Ga_x化合物的晶格参数、弹性常数和电子结构与FeMnP_(1-x)Ge_x化合物比较接近,同时该化合物在力学上稳定,是预期具有较大的磁熵变和高磁热效应的材料.依据Pugh判据,FeMnP_(0.67)T_(0.33)(T=Si,Ga,Ge)化合物具有良好的延展性,三者之中FeMnP_(0.67)Ga_(0.33)韧性最好,FeMnP_(0.67)Si_(0.33)韧性相对较差,说明Ga替代P可改善此类化合物的机械性能.最后从化合物体系电子总态密度随不同掺杂T原子的演化规律解释了自洽计算得到的弹性常数的变化规律.Magnetic refrigeration technology is considered as a better alternative to traditional steam compression scheme, since it has many advantages such as environment friendly characteristic, more compact solid refrigerant, low cost, etc. The mechanical stability is of essential importance for serving as magnetic refrigerant materials which work under repeatedly thermal and magnetic cycles. Recent experiment reveals that the polycrystalline FeMnP1-xSix compounds are brittle, and even fracture of samples during post heat treatment is observed. Therefore, the improvement of the ductility of Fe2P-Type FeMn-based magnetocaloric materials becomes an important issue in practical application. So far, there are few studies of the mechanical properties of these compounds. Alloying is an effective method to improve the mechanical properties of single phase materials, and Ga or Ge could be a better choice to replace the Si element. In this paper, we study the mechanical properties of giant magnetocaloric FeMnP1-xTx （T = Si, Ga, Ge） compounds by the projector augmented wave method as implemented in VASP （Vienna ab initio simulation package） in the framework of density functional theory. It is found that the lattice parameter, total energy, magnetic moment, elastic constant and the electronic structure of FeMnP1-xGax compounds are similar to those of FeMnP1-xGex compounds, therefore, it is believed that the FeMnP1-xGax compounds are candidate refrigerant for room temperature magnetic refrigeration. The relatively large single crystalline elastic constants of FeMnP1-xTx （T = Si, Ga, Ge） compounds show that this family of compounds is mechanically stable. This ensures the long-term applicability of FeMnP1-xTx compounds in magnetic refrigeration facilities. For polycrystalline compounds, we calculate their shear moduli and bulk moduli by Hill averaging scheme. And according to Pugh criterion, the ductility or brittleness characteristics of FeMnP1-xTx （T = Si, Ga, Ge） compounds are discussed. All the FeMnP0.67T0.33 （

关 键 词：第一性原理计算 FeMnP1-xTx(T = SI GA Ge)化合物 机械性能 

分 类 号：O482.54[一般工业技术—材料科学与工程]