The first principle study of Ni2ScGa and Ni2TiGa
Yazarlar (5)
Prof. Dr. Mustafa ÖZDURAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Kemal Turgut Yüksek Lisans Öʇrencisi
Nihat Arıkan Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum | ||
| DOI Numarası | 10.1063/1.4897710 | ||
| Kongre Adı | International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE) | ||
| Kongre Tarihi | 04-04-2014 / 07-04-2014 | ||
| Basıldığı Ülke | Yunanistan | Basıldığı Şehir | Athens, Greece |
| Bildiri Linki | http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4897710 | ||
| Özet |
| We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso program package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the results show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes. |
| Anahtar Kelimeler |
| Band structure | DFT | Ductility | Elastic moduli |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 1 |
| Web of Science | 1 |