%0 Journal Article
%@ 19961944
%A Sultan, N.M.
%A Albarody, T.M.B.
%A Al-Jothery, H.K.M.
%A Abdullah, M.A.
%A Mohammed, H.G.
%A Obodo, K.O.
%D 2022
%F scholars:16381
%I MDPI
%J Materials
%K Computation theory; Density functional theory; Silicon carbide; Thermal expansion; X ray crystallography, CASTEP; Coefficient-of-thermal expansion; DFT calculation; Diffraction studies; First-principal calculations; Highest temperature; In-situ X-ray diffraction; Powder diffraction; Thermal expansion isotropy; X- ray diffractions, X ray diffraction
%N 18
%R 10.3390/ma15186229
%T Thermal Expansion of 3C-SiC Obtained from In-Situ X-ray Diffraction at High Temperature and First-Principal Calculations
%U https://khub.utp.edu.my/scholars/16381/
%V 15
%X In situ X-ray crystallography powder diffraction studies on beta silicon carbide (3C-SiC) in the temperature range 25�800 °C at the maximum peak (111) are reported. At 25 °C, it was found that the lattice parameter is 4.596 à , and coefficient thermal expansion (CTE) is 2.4 � (Formula presented.) /°C. The coefficient of thermal expansion along a-direction was established to follow a second order polynomial relationship with temperature (Formula presented.)). CASTEP codes were utilized to calculate the phonon frequency of 3C-SiC at various pressures using density function theory. Using the Gruneisen formalism, the computational coefficient of thermal expansion was found to be 2.2 � (Formula presented.) /°C. The novelty of this work lies in the adoption of two-step thermal expansion determination for 3C-SiC using both experimental and computational techniques. © 2022 by the authors.
%Z cited By 6