Thermodynamic assessment of RuO4 oxide |
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| Affiliation: | 1. Univ. Grenoble Alpes, CNRS, Grenoble INP, SIMaP, F-38000, Grenoble, 1130 rue de la piscine, BP 75 38402, Saint Martin d''Hères, France;2. Institut de Radioprotection et de Sûreté Nucléaire (IRSN, PSN-RES/SAM), 13115, Saint Paul Lez, Durance, France;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, 410083, China;2. School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan, Anhui, 232001, China;3. AECC Beijing Institute of Aeronautical Materials, Beijing, 100095, China;1. College of Mechanical Engineering, Yangzhou University, Yangzhou, 225127, China;2. Department of Materials Science and Engineering, Seoul National University, Seoul, 08826, South Korea;3. School of Mechanical and Automotive Engineering, Qilu University of Technology, Jinan, 250353, China;1. Materials Genome Institute, Shanghai University, Shanghai, 200444, China;2. School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, 410083, China;2. School of Energy and Mechanical Engineering, Hunan University of Humanities, Science and Technology, Loudi, Hunan, 417000, China;3. School of Metallurgy and Environment, Central South University, Changsha, Hunan, 410083, China;4. School of Mathematics and Statistics, Changsha University of Science and Technology, Changsha, 410114, China |
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| Abstract: | RuO4 oxide appears much less stable than RuO2(s) in the Ru–O binary system with a melting point close to room temperature and a certain propensity to vaporize or decompose at low temperatures. Ab initio simulations in the framework of density functional theory (DFT) on RuO4(s) are performed to analyze the cubic and monoclinic structures and to evaluate the heat capacities at low temperatures. Then, a critical evaluation of thermodynamic data from calorimetry and vapor pressure determinations - was carried out coupled with ab-initio calculations to propose new thermodynamic data: the entropy.S° (RuO4, s, cubic, 298K) = 132.7 J·K−1mol−1 and formation enthalpy.ΔfH° (RuO4, s, cubic, 298K) = −252.4 ± 5.5 kJ mol−1. |
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| Keywords: | Ru–O Entropy Formation enthalpy |
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