کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7832989 | 1503514 | 2018 | 35 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic and mechanical properties of stiff rhenium carbide monolayers: A first-principles investigation
ترجمه فارسی عنوان
خواص الکترونیک و مکانیکی تک رشته های سختی رنیوم کاربید: تحقیق اولیه اول
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کلمات کلیدی
تئوری کاربردی تراکم، تک رشته کربن رنیوم، خواص الکترونیکی، ویژگی های مکانیکی،
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
In this study, we predicted two new stable metallic ReC based monolayer structures with a rectangular (r-ReC2) and a hexagonal (h-Re2C) crystal symmetry using first-principle calculations based on density functional theory. Our results obtained from mechanical and phonon calculations and high-temperature molecular dynamic simulations clearly proved the stability of these two-dimensional (2D) crystals. Interestingly, ReC monolayers in common transition metal carbide structures (i.e. MXenes) were found to be unstable, contrary to expectations. We found that the stable structures, i.e. r-ReC2 and h-Re2C, display superior mechanical properties over the well-known 2D materials. The Young's modulus for r-ReC2 and h-Re2C are extremely high and were calculated as 351 (1310) and 617 (804) N/m (GPa), respectively. Both materials have larger Young's modulus values than the most of the well-known 2D materials. We showed that the combination of the short strong directional p-d bonds, the high coordination number of atoms in the unit-cell and high valence electron density result in strong mechanical properties. Due to its crystal structure, the r-ReC2 monolayer has anisotropic mechanical properties and the crystallographic direction parallel to the C2 dimers is stiffer compared to perpendicular direction due to strong covalent bonding within C2 dimers. h-Re2C was derived from the corresponding bulk structure for which we determined the critical thickness for the dynamically stable bulk-derived monolayer structures. In addition, we also investigated the electronic of these two stable structures. Both exhibit metallic behavior and Re-5d orbitals dominate the states around the Fermi level. Due to their ultra high mechanical stability and stiffness, these novel ReC monolayers can be exploited in various engineering applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 458, 15 November 2018, Pages 762-768
Journal: Applied Surface Science - Volume 458, 15 November 2018, Pages 762-768
نویسندگان
Edirisuriya M.D. Siriwardane, Pragalv Karki, Cem Sevik, Deniz Ãakır,