İlk Prensipler ile DO3-tipi Fe3M (M=Al, Ga, Si ve Ge) Tam Heusler Alaşımlarının İncelenmesi

Kristal yapısı DO3-tipi düzensiz yapıda olan ve Fm3̅m uzay grubuna uyan tam-Heusler Fe3M (M=Al, Ga, Si and Ge) alaşımları,Yoğunluk Fonksiyonel Teorisi (DFT) altında Yerel Spin Yoğunluk Yaklaşımı (LSDA) ve Genelleştirilmiş Gradient Spin Yaklaşımı (GGSA) kullanılarak VASP (Vienna Ab initio Simulation Package) yazılımı ile incelenmiştir. DO3-tipi yapıda olanmalzemelerimizin taban durumlarının incelenmesinden sonra tam yapısal, mekaniksel özellikleri ve elektronik band yapıları incelenmiş ve GGSA ve LSDA arasında karşılaştırma yapılmıştır. Her iki yaklaşım içinde hesaplanan elektronik band yapıları ve toplam elektronik durum yoğunlukları (DOS) bu alaşımların metalik davranışa sahip olduklarını göstermektedir. Hesaplanan elastik sabitler ve bu elastik sabitlere bağlı olarak tahmin edilen mekaniksel özellikler bu alaşımların mekaniksel olarak kararlı ve anizotropik davanışa sahip olduklarına işaret eder

The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study

Full-Heusler Fe3M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO3-type disordered structure which conforms to  space group, have been investigated by using Local Spin Density Approximation (LSDA) and Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. After the examination of ground states of our materials in DO3-type structure, their full structural, mechanical properties and electronic band structures have been investigated and made comparison between LSDA and GGSA. The calculated electronic band structures and total electronic density of states (DOS) within both of two approximation show that these alloys have metallic behavior. The calculated elastic constants and estimated mechanical properties depended on these constants indicate that these alloys are stable mechanically and have anisotropic behavior. 

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Bibtex @araştırma makalesi { politeknik385443, journal = {Politeknik Dergisi}, eissn = {2147-9429}, address = {Gazi Üniversitesi Teknoloji Fakültesi 06500 Teknikokullar - ANKARA}, publisher = {Gazi Üniversitesi}, year = {2018}, volume = {21}, number = {4}, pages = {927 - 936}, doi = {10.2339/politeknik.385443}, title = {The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study}, key = {cite}, author = {Erkisi, Aytac and Surucu, Gokhan} }
APA Erkisi, A. & Surucu, G. (2018). The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study . Politeknik Dergisi , 21 (4) , 927-936 . DOI: 10.2339/politeknik.385443
MLA Erkisi, A. , Surucu, G. "The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study" . Politeknik Dergisi 21 (2018 ): 927-936 <
Chicago Erkisi, A. , Surucu, G. "The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study". Politeknik Dergisi 21 (2018 ): 927-936
RIS TY - JOUR T1 - The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study AU - Aytac Erkisi , Gokhan Surucu Y1 - 2018 PY - 2018 N1 - doi: 10.2339/politeknik.385443 DO - 10.2339/politeknik.385443 T2 - Politeknik Dergisi JF - Journal JO - JOR SP - 927 EP - 936 VL - 21 IS - 4 SN - -2147-9429 M3 - doi: 10.2339/politeknik.385443 UR - Y2 - 2022 ER -
EndNote %0 Politeknik Dergisi The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study %A Aytac Erkisi , Gokhan Surucu %T The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study %D 2018 %J Politeknik Dergisi %P -2147-9429 %V 21 %N 4 %R doi: 10.2339/politeknik.385443 %U 10.2339/politeknik.385443
ISNAD Erkisi, Aytac , Surucu, Gokhan . "The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study". Politeknik Dergisi 21 / 4 (Aralık 2018): 927-936 .
AMA Erkisi A. , Surucu G. The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study. Politeknik Dergisi. 2018; 21(4): 927-936.
Vancouver Erkisi A. , Surucu G. The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study. Politeknik Dergisi. 2018; 21(4): 927-936.
IEEE A. Erkisi ve G. Surucu , "The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study", Politeknik Dergisi, c. 21, sayı. 4, ss. 927-936, Ara. 2018, doi:10.2339/politeknik.385443
Politeknik Dergisi
  • ISSN: 1302-0900
  • Yayın Aralığı: Yılda 4 Sayı
  • Başlangıç: 1998

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