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https://hdl.handle.net/11499/4495
Title: | Molecular dynamics study of thermal properties of intermetallic alloys | Authors: | Kart, Hasan Hüseyin. Tomak, M. Çagin, T. |
Keywords: | Intermetallic alloys Molecular dynamics Sutton-Chen potential Thermophysical properties Alloys Melting Parameter estimation Quantum theory Temperature distribution Thermodynamic properties Bulk copper Intermetallics alloys Melting points Intermetallics |
Abstract: | Molecular dynamics simulations of bulk copper, gold pure metals and their ordered intermetallics alloys of Cu3Au(L12) and CuAu 3(L12) have been carried out between above 0 K and below the their melting points of the materials for predicting their temperature-dependent thermophysical properties. The effects of temperature and concentration on the physical properties such as enthalpy, volume, heat capacity, thermal expansion and density of CuxAu1-x are studied. Especially, temperature-dependent polynomial functions of enthalpy, volume and density are obtained. Sutton-Chen (SC) and Quantum Sutton-Chen (Q-SC) many-body potentials are used in the constant enthalpy-constant pressure ensemble (HPN) and constant pressure-constant temperature ensemble (TPN). Three important properties such as the coefficient of thermal volume expansion, heat capcity and density are correctly found to increase with temperature. Q-SC potential parameter results are usually closer to experimental values than the ones predicted from SC potential parameters. © TÜBİTAK. | URI: | https://hdl.handle.net/11499/4495 | ISSN: | 1300-0101 |
Appears in Collections: | Fen-Edebiyat Fakültesi Koleksiyonu Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection TR Dizin İndeksli Yayınlar Koleksiyonu / TR Dizin Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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