CAJ | 학술논문

采用基于过渡态理论的NEB方法，系统研究了钼酸镧氧离子导体中氧离子的扩散行为.通过对6种典型的扩散通道研究，发现氧离子扩散是一种多离子间协同的集体运动行为.完全占位的O(1)与部分占位的O(2)、O(3)一样参与扩散，结果显示3种扩散通道可能与高温相的高导电有关，其中的激活能为1.05 eV和1.24 eV的2种扩散通道可能与2个内耗弛豫峰有关：即一种是O(2)的扩散占主导地位同时辅助于O(1)短程距离的扩散；另一种是O(3)的扩散占主导地位，同时伴随着O(1)、O(2)的较长距离的扩散.
채용기우과도태이론적NEB방법，계통연구료목산란양리자도체중양리자적확산행위.통과대6충전형적확산통도연구，발현양리자확산시일충다리자간협동적집체운동행위.완전점위적O(1)여부분점위적O(2)、O(3)일양삼여확산，결과현시3충확산통도가능여고온상적고도전유관，기중적격활능위1.05 eV화1.24 eV적2충확산통도가능여2개내모이예봉유관：즉일충시O(2)적확산점주도지위동시보조우O(1)단정거리적확산；령일충시O(3)적확산점주도지위，동시반수착O(1)、O(2)적교장거리적확산.
The diffusion of O-ions in La2Mo2O9 has been studied by Nudged Elastic Band based on transition state theory. The results of six typical diffusion channels indicate that the O-ions moved in a cooperative fashion. The O (1) ions with full occupation are mobile such as O (2) and O (3) ions. It is found that three diffusion channels are responsible for the high conductivity and two channels are maybe relate to the mechanical relaxation peaks. One involves the migration of O (2) with 1.05 eV barrier energy and short migration length assisted by O (1), another is the migration of O (3) with 1.24 eV barrier energy and long migration length assisted by O(1) and O(2).