钨硼化物WB和WB_(0.75)X_(0.25)(X=C,N)的力学性能和电子结构的研究  

Study of Mechanical Properties and Electronic Structures of Tungsten Borides WB and WB_(0.75)X_(0.25)(X=C,N)

作　　者：陈佰树[1] 李镇 刘迦勒 李源作[2] 

机构地区：[1]黑龙江八一农垦大学理学院,大庆163319 [2]东北林业大学理学院

出　　处：《黑龙江八一农垦大学学报》2018年第1期106-109,117,共5页journal of heilongjiang bayi agricultural university

基　　金：国家自然科学基金项目(11404055);黑龙江省大学生创新创业训练计划项目(201510223028);大庆市指导性科技计划项目(zd-2016-068)

摘　　要：运用基于密度泛函理论的第一性原理平面波赝势方法,研究了非金属元素(C和N)对WB的晶体结构、力学性能和电子结构的影响。研究结果显示,掺杂后的WB_(0.75)X0.2(5X=C,N)的晶格体积比WB的晶格体积增大。通过弹性系数的计算,WB和WB_(0.75)N_(0.25)在力学上是稳定的,但WB_(0.75)C_(0.25)在力学上是不稳定的。与WB相比,WB_(0.75)X0.2(5X=C,N)的韧性和力学性能都有很大提高。C和N掺入均使WB的电子态密度发生偏移,费米能级处的电荷密度增加,导电性增强。First-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the in- fluence of nonmetal elements （C, N） on crystal structures, mechanical properties and electronic structures of WB.The results showed that the crystal volumes of WB with alloying elements of C and N were larger than that of WB.WB and WB0.75X0.25 were mechanically stable,but WB0.75X0.25 was mechanically unstable based on the elastic constants.The ductile behavior and mechanical properties of WB0.75X0.25（X=C, N）were better compared with WB.The electronic density of states had a shift with C and N doping, the charge densi- ty on Fermi level and the electrical conductivity increased.

关 键 词：力学性能 第一性原理 电子结构 

分 类 号：TG146.2[一般工业技术—材料科学与工程]