CAJ | 학술논문

利用第一性原理对Pd3-xRhxV合金的2种结构(L12和D022)的相对稳定性、电子特性以及弹性性能等方面进行研究.计算结果表明:随着铑含量的增加,L12和D022型结构的合金晶胞体积均减小,晶胞有一定程度的压缩.与Pd3V相比,加入铑元素,有利于Pd3-xRhxV合金的2种结构的稳定,并且合金结构趋于从D022型转化为更加稳定的L12型.对合金电子结构(态密度)的计算和分析说明,随着铑的加入,在费米能级以下铑和钒的杂化作用越来越明显,进一步影响L12和D022结构的稳定性.还对pd3-xRhxV合金的L12和D022结构的弹性常数,如体积模量(B)、剪切模量(G)、弹性模量(E)和泊松比(v)等随着铑加入的变化规律进行计算和讨论.
이용제일성원리대Pd3-xRhxV합금적2충결구(L12화D022)적상대은정성、전자특성이급탄성성능등방면진행연구.계산결과표명:수착로함량적증가,L12화D022형결구적합금정포체적균감소,정포유일정정도적압축.여Pd3V상비,가입로원소,유리우Pd3-xRhxV합금적2충결구적은정,병차합금결구추우종D022형전화위경가은정적L12형.대합금전자결구(태밀도)적계산화분석설명,수착로적가입,재비미능급이하로화범적잡화작용월래월명현,진일보영향L12화D022결구적은정성.환대pd3-xRhxV합금적L12화D022결구적탄성상수,여체적모량(B)、전절모량(G)、탄성모량(E)화박송비(v)등수착로가입적변화규률진행계산화토론.
The structural stability,electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations.The results reveal that with the increase of Rh content,the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases,and the structure of Pd3 xRhxV alloys tends to transform from D022 to L12.The elastic parameters such as elastic constants,bulk modulus,shear modulus,elastic modulus,and Poisson ratio,were calculated and discussed in details.Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.