CAJ | 학술논문

采用基于密度泛函理论的第一性原理方法，对新型Heusler合金RuMn2 Sn的态密度对外加压力的响应以及其态密度、磁矩对四方变形的响应进行了系统的研究。研究结果表明：1）随着外加压力的增大，态密度向低能区移动，幅度略有增加，原子之间的杂化程度增强，其原因是随外加压力的增大， Ru、Mn以及Sn原子之间的距离减小；2）在由奥氏体态到马氏体态相变的过程中，同样由于合金中各原子之间的距离减小导致态密度向低能区发生移动，体系的能量降低，同时在相变过程中，发现能带变宽，成键作用增强，从而说明马氏体态的稳定性增大；3）在上述相变的过程中， RuMn2 Sn总磁矩的变化主要由Ru原子磁矩的变化决定。
채용기우밀도범함이론적제일성원리방법，대신형Heusler합금RuMn2 Sn적태밀도대외가압력적향응이급기태밀도、자구대사방변형적향응진행료계통적연구。연구결과표명：1）수착외가압력적증대，태밀도향저능구이동，폭도략유증가，원자지간적잡화정도증강，기원인시수외가압력적증대， Ru、Mn이급Sn원자지간적거리감소；2）재유오씨체태도마씨체태상변적과정중，동양유우합금중각원자지간적거리감소도치태밀도향저능구발생이동，체계적능량강저，동시재상변과정중，발현능대변관，성건작용증강，종이설명마씨체태적은정성증대；3）재상술상변적과정중， RuMn2 Sn총자구적변화주요유Ru원자자구적변화결정。
The responses of density of states to pressure and the responses of density of states and magnetism to tetragonal distortion in the new Heusler alloy RuMn2 Sn are calculated by the first-principles method based on the density functional theory.The calculated results show that:1)With increasing the impressed pressure, the densi-ty of states moves to lower energy, the amplitude for the density of states increases slightly, and the hybridization degree between atoms is enhanced, the reason is that the distance between the Ru、Mn and Sn atoms reduced with increasing the impressed pressure;2 ) In the process of phase transformation from the austenite to the mar-tensite, the density of states will also be moved to lower energy due to the reduction of the distance between at-oms in the alloy and the system energy decreases.Meanwhile in the process of phase transformation from the aus-tenite to the martensite, the energy band becomes broader and the bonding interaction becomes stronger, which lead to the increasing of the stabilization of martensitic;3 ) In the above process of phase transformation, the change of total magnetic moment for RuMn2 Sn is mainly decided by the change of magnetic moment of Ru atom.