A first principles investigation on the solid solution behavior of transition metal elements (W, Mo, Ta, Cr) in Ti(C, N). (September 2021)

• Record Type: Journal Article
• Authors: Cao, Zhinan; Jin, Na; Ye, Jinwen; Zhuang, Dengming; Liu, Ying
• Is Part Of: International journal of refractory metals & hard materials. Volume 99(2021)
• Publication Date: 2021-09
• Subjects: (TiyM1-y)(C, N) -- Solid solution behavior -- Density functional theory -- Crystal structure -- Mechanical properties -- Electronic structures; Heat resistant alloys -- Periodicals; Refractory materials -- Periodicals; Metallography -- Periodicals; Alliages réfractaires -- Périodiques; Matériaux réfractaires -- Périodiques; Métallographie -- Périodiques; Heat resistant alloys; Metallography; Refractory materials; Periodicals; Electronic journals; 669.73
• DOI: 10.1016/j.ijrmhm.2021.105605
• Languages: English
• ISSNs: 0263-4368

Abstract

Abstract: The stability, mechanical properties and electronic structure of (Tiy M1-y )(C, N) with different M atoms(M = W, Mo, Cr, Ta) and amonts are theoretically studied by Density Functional Theory (DFT). The calculated results of the stability of (Tiy M1-y )(C, N) suggest that M atom prefer to bond with C atom and occupy the metal atomic site surrounding by C atom in (Tiy M1-y )(C, N) during the solid solution process. The calculated results of structures of (Tiy M1-y )(C, N) supercell with different amount of M atom elucidate that appropriate W/Mo addition can slight shrink the lattice and Cr addition can distinctly play the same role, but Ta atom in (Tiy M1-y )(C, N) plays a contrary role. The calculated mechanical properties and electronic structures of (Tiy M1-y )(C, N) show that W/Mo addition can improve mechanical properties of (Tiy M1-y )(C, N) due to the strong polar covalent bond between W/Mo and C atoms and mechanical properties of (Tiy Cr1-y )(C, N) deteriorates can be attributed to the weak covalent bond between Cr and C atom. Meanwhile, strong TaC covalent bond can improve mechanical properties of (Tiy M1-y )(C, N) under appropriate Ta addition, excessive existence of Ta atom can rob electrons from TiC bonds to weaken them, which is harmful to mechanical properties of (Tiy M1-y )(C, N). Highlights: We investigate the solid solution behavior of W, Mo, Ta, Cr in Ti(C, N) by DFT. The theoretical results of different atomic arrangement and content of W, Mo, Ta, Cr in Ti(C, N) are presented. M atoms in (Tiy M1-y )(C, N) prefer to bond with C atoms and occupy the metal atomic sites surrounding by C atoms. Mechanical properties and electronic properties of (Tiy M1-y )(C, N) are also studied.