On the structure and bulk modulus of fluorite-type ru-dissolved ZrO2 solid solutions
Since the super-hard fluorite RuO2 reported in Science, much attention has been focused on the oxides in the structure. However, no any discussion has been found on the fluorite-type solid-solution in literature. In this paper, the changes of lattice, sublattice and the bulk modulus B with x in Zr1-xRuxO2 solid solutions were investigated as a function of composition by ab initio calculations. It is concluded that by the replacement Zr4+with Ru4+, the average bond lengths of M-O, O-O and M-M decreases with x in fluorite Zr1-xRuxO2, due to the introduction of small cation Ru4+. The average value LaverageO-O, LaverageM-O and LaverageM-M for the three bonds gradually decrease with the increasing of RuO2 but that they show different tendencies. After a comparison, it was found that the M-O bond is the most important one among others in the structure. As a result, Laverage M-O/LOM-O was chosen as a reasonable factor to describe the structural and the bulk modulus changes as the increasing of the fraction of RuO2. First principle, bulk modulus, bond length, thermodynamicity.
first principle bulk modulus bond length thermodynamicity
Shao Yanqun Zhonghua Yi Xin Wang Fenyong Deng Zunqiu Zhu Dian Tang
College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian, 350108, China Institute for Materials Research, Fuzhou University, Fuzhou, Fujian, 350108, China College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian, 350108, China Insti
国际会议
北京
英文
904-907
2012-10-23（万方平台首次上网日期，不代表论文的发表时间）