Atomistic simulation for structural and vibrational properties of R2Co7−xMxB3 (R = Y, Gd; M = Ti, V, Cr)
Atomistic simulation for structural and vibrational properties of R2Co7−xMxB3 (R = Y, Gd; M = Ti, V, Cr)
复制标题
DOI：
10.1088/0022-3727/39/6/028
复制
发表时间：
2006-03
期刊：
影响因子：
--
通讯作者：
P. Qian;Qing‐Lin Wang;N. Chen;Jiang Shen
中科院分区：
文献类型：
--
作者：
P. Qian;Qing‐Lin Wang;N. Chen;Jiang Shen
为了研究过渡元素M取代对R2 Co 7 − xMxB 3（R = Y，Gd; M = Ti，V，Cr）化合物结构性质的影响，采用基于晶格反转技术的对势研究了化合物的相稳定性和位置优先性.在R2 Co 7 − xMxB 3中，M原子优先取代Co的6 i1位置，位置优先顺序为6 i1，2c和6 i2。晶格参数的计算值与实验值吻合较好。此外，总声子态密度和部分声子态密度的六方Ce 2Co 7 B3型结构的R2 Co 7 B3化合物的第一次评估。
In order to study the effect of M substitution of transition elements on the structural properties of R2Co7−xMxB3 (R = Y, Gd; M = Ti, V, Cr) compounds, the phase stability and site preference are performed by using the pair potentials based on the lattice inversion technique. In R2Co7−xMxB3, M atoms substitute for Co with a strong preference for the 6i1 sites and the order of site preference is 6i1, 2c and 6i2. Calculated lattice parameters are in good agreement with the experimental data. Moreover, the total and partial phonon densities of states are first evaluated for the R2Co7B3 compounds with the hexagonal Ce2Co7B3-type structure.