Effect of spin polarization on the structural properties and bond hardness of Fe$_x$B ($x = 1, 2, 3$) compounds first-principles study

Bulletin of materials science

IBN KHALDOUN LEFKAIER³  AHMED GUEDDOUH²  YAHIA BOUROUROU¹  BACHIR BENTRIA³ 

[1] Modeling and Simulation in Materials Science Laboratory, University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbès, Algeria$$Modeling and Simulation in Materials Science Laboratory, University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbès, AlgeriaModeling and Simulation in Materials Science Laboratory, University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbès, Algeria$$;Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, Algeria$$Département de Physique, Faculté des Sciences, Université A.B. Belkaid Tlemcen, BP 119, Tlemcen 13000, Algeria$$Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, AlgeriaLaboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, Algeria$$Département de Physique, Faculté des Sciences, Université A.B. Belkaid Tlemcen, BP 119, Tlemcen 13000, Algeria$$Département de Physique, Faculté des Sciences, Université A.B. Belkaid Tlemcen, BP 119, Tlemcen 13000, AlgeriaLaboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, Algeria$$Département de Physique, Faculté des Sciences, Université A.B. Belkaid Tlemcen, BP 119, Tlemcen 13000, Algeria$$;Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, Algeria$$Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, AlgeriaLaboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, Algeria$$

关键词: Iron boride;    DFT;    spin polarized;    critical pressure;    Mulliken population;    bond hardness.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

In this paper, spin and non-spin polarization (SP, NSP) are performed to study structural properties and bond hardness of Fe$_x$B ($x = 1, 2, 3$) compounds using density functional theory (DFT) within generalized gradientapproximation (GGA) to evaluate the effect of spin polarization on these properties. The non-spin-polarization results show that the non-magnetic state (NM) is less stable thermodynamically for Fe$_x$B compounds than spinpolarization by the calculated cohesive energy and formation enthalpy. Spin-polarization calculations show that ferromagnetic state (FM) is stable for FexB structures and carry magnetic moment of 1.12, 1.83 and 2.03 $mu$B inFeB, Fe$_2$B and Fe$_3$B, respectively. The calculated lattice parameters, bulk modulus and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus werefound between the ferromagnetic and non-magnetic cases, i.e., 6.8, 32.8, respectively.We predict the critical pressure between ferromagnetic and non-magnetic phases. The model for hardness calculation using Mulliken population coupled to semi-empirical hardness theory proved effective in hardness prediction for the metal borides which agree well with the experimental values. These results would help to gain insight into the spin-polarized effect on the structural and bond hardness.

【 授权许可】

Unknown