eprintid: 16381 rev_number: 2 eprint_status: archive userid: 1 dir: disk0/00/01/63/81 datestamp: 2023-12-19 03:22:54 lastmod: 2023-12-19 03:22:54 status_changed: 2023-12-19 03:06:09 type: article metadata_visibility: show creators_name: Sultan, N.M. creators_name: Albarody, T.M.B. creators_name: Al-Jothery, H.K.M. creators_name: Abdullah, M.A. creators_name: Mohammed, H.G. creators_name: Obodo, K.O. title: Thermal Expansion of 3C-SiC Obtained from In-Situ X-ray Diffraction at High Temperature and First-Principal Calculations ispublished: pub keywords: 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 note: cited By 6 abstract: 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. date: 2022 publisher: MDPI official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85138822505&doi=10.3390%2fma15186229&partnerID=40&md5=7e2ec561ce33caca549bbc11f376b49a id_number: 10.3390/ma15186229 full_text_status: none publication: Materials volume: 15 number: 18 refereed: TRUE issn: 19961944 citation: Sultan, N.M. and Albarody, T.M.B. and Al-Jothery, H.K.M. and Abdullah, M.A. and Mohammed, H.G. and Obodo, K.O. (2022) Thermal Expansion of 3C-SiC Obtained from In-Situ X-ray Diffraction at High Temperature and First-Principal Calculations. Materials, 15 (18). ISSN 19961944