Investigation of thermal expansion and compressibility of rare-earth orthovanadates using a dielectric chemical bond method.
The chemical bond properties, lattice energies, linear expansion coefficients, and mechanical properties of ReVO 4 (Re = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Sc, Y) are investigated systematically by the dielectric chemical bond theory. The calculated results show that the covalencies of Re-O bonds are increasing slightly from La to Lu and that the covalencies of V-O bonds in crystals are decreasing slightly from La to Lu. The linear expansion coefficients decrease progressively from LaVO 4 to LuVO 4; on the contrary, the bulk moduli increase progressively. Our calculated results are in good agreement with some experimental values for linear expansion coefficients and bulk moduli.
Zhang
Siyuan
S
State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, and Graduate School, Chinese Academy of Sciences, Changchun 130022, People's Republic of China. syzhang@ciac.jl.cn
Zhou
Shihong
S
Li
Huaiyong
H
Li
Ling
L