Electronic, elastic, mechanical and anisotropic response of W3XC2 (X: Si, Ge and Al) alloys via first-principles

Güler E., Güler M., Uğur Ş., Özdemir A., Uğur G.

SOLID STATE COMMUNICATIONS, cilt.343, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 343
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.ssc.2021.114648
  • Dergi Adı: SOLID STATE COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, DIALNET, Civil Engineering Abstracts
  • Anahtar Kelimeler: W3XC2, MAX phase, DFT, Electronic, Elastic, Anisotropic, GENERALIZED GRADIENT APPROXIMATION, AB-INITIO, MAX PHASES, TRANSITION, STABILITY, CARBIDES
  • Gazi Üniversitesi Adresli: Evet

Özet

First-principles calculations were carried out for the electronic, elastic, mechanical and anisotropic behavior of W3XC2 (X: Si, Ge and Al) alloys. Electronic bands analyses reveal an obvious metallic character for all of the investigated alloys. In addition, the calculated magnitudes of Young's modulus of the alloys follow the range of W3SiC2 > W3AlC2 > W3GeC2. Similarly, the hardness values of the alloys also follow the same sequence. Amongst the surveyed alloys, W3GeC2 has the highest ductility when compared to W3SiC2 and W3AlC2 alloys. According to obtained results, the most anisotropic alloy was found to be W3SiC2. On the other hand, W3GeC2 and W3AlC2 alloys are found to be more machinable than the W3SiC2 alloy.