TY - JOUR
T1 - Effect of Sc substitution on thermophysical properties of tetragonal ScYSZ
T2 - Molecular dynamics simulation
AU - Wang, Z. Z.
AU - Bai, Y.
AU - Fan, W.
AU - Gao, Y.
AU - Liu, Q.
AU - Wang, R. J.
AU - Tao, W. Z.
AU - Ma, F.
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2020/3
Y1 - 2020/3
N2 - This paper aims to provide an insight into thermophysical properties of series tetragonal Sc2O3-Y2O3 co-stabilized ZrO2 (ScYSZ) materials. Phonon density of states and point-defect scattering model were employed to explain the variation of thermal conductivity of ScYSZ materials. The results suggested that the smaller interionic distance of Sc3+–O2− than Y3+–O2− provided larger atomic attraction, which created an effective migration barrier to ensure the better structural stability of ScYSZ. Compared with Y2O3 stabilized ZrO2 (YSZ), ScYSZ had lower phonon group velocity and thermal conductivity, which gradually decreased with the increase of Sc3+ content. Thermal expansion coefficient of ScYSZ was comparable to that of YSZ due to the combined effect of temperature, structural density, lattice defect and chemical composition. The substitution of Sc3+ for Y3+ played a minor role in the change of thermal expansion coefficient of YSZ. ScYSZ with good thermophysical properties is a prospective candidate material for high-temperature TBCs application.
AB - This paper aims to provide an insight into thermophysical properties of series tetragonal Sc2O3-Y2O3 co-stabilized ZrO2 (ScYSZ) materials. Phonon density of states and point-defect scattering model were employed to explain the variation of thermal conductivity of ScYSZ materials. The results suggested that the smaller interionic distance of Sc3+–O2− than Y3+–O2− provided larger atomic attraction, which created an effective migration barrier to ensure the better structural stability of ScYSZ. Compared with Y2O3 stabilized ZrO2 (YSZ), ScYSZ had lower phonon group velocity and thermal conductivity, which gradually decreased with the increase of Sc3+ content. Thermal expansion coefficient of ScYSZ was comparable to that of YSZ due to the combined effect of temperature, structural density, lattice defect and chemical composition. The substitution of Sc3+ for Y3+ played a minor role in the change of thermal expansion coefficient of YSZ. ScYSZ with good thermophysical properties is a prospective candidate material for high-temperature TBCs application.
KW - Molecular dynamics simulation
KW - Thermal conductivity
KW - Thermal diffusion
KW - Thermal expansion coefficient
KW - Vibrational density of states
UR - https://www.scopus.com/pages/publications/85076675584
U2 - 10.1016/j.commatsci.2019.109478
DO - 10.1016/j.commatsci.2019.109478
M3 - 文章
AN - SCOPUS:85076675584
SN - 0927-0256
VL - 174
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 109478
ER -