dc.contributor.author | Kaya, Cemal | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Banerjee, Priyabrata | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:44:26Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:44:26Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0921-4526 | |
dc.identifier.issn | 1873-2135 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.physb.2016.10.025 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7060 | |
dc.description | WOS: 000389768800022 | en_US |
dc.description.abstract | In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.physb.2016.10.025 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Lattice energy | en_US |
dc.subject | Chemical hardness | en_US |
dc.subject | Shannon radii of ions | en_US |
dc.subject | A new equation based on molecular hardness and Shannon radii of ions | en_US |
dc.title | A novel lattice energy calculation technique for simple inorganic crystals | en_US |
dc.type | article | en_US |
dc.relation.journal | PHYSICA B-CONDENSED MATTER | en_US |
dc.contributor.department | [Kaya, Cemal -- Kaya, Savas] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Banerjee, Priyabrata] CSIR Cent Mech Engn Res Inst, Surface Engn & Tribol Grp, Mahatma Gandhi Ave, Durgapur 713209, India | en_US |
dc.identifier.volume | 504 | en_US |
dc.identifier.endpage | 132 | en_US |
dc.identifier.startpage | 127 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |