Electronic and structural properties of cementite-type M3X (M=Fe, Co, Ni; X=C or B) by first principles calculations

Structural, electronic, and magnetic properties of iron carbideFe7C3phases from first-principles theory

“…Our calculated lattice parameters ͑a = 5.037, b = 6.720, and c = 4.482 Å͒ agree well with former theoretical results as well ͑a = 5.058, b = 6.703, and c = 4.506 Å͒ by Shein and coworkers using the similar method we use here 47 and ͑a = 5.079, b = 6.7137, and c = 4.5133 Å͒ by Faraoun and coworkers using the full-potential linearized augmented planewave ͑FP-LAPW͒ method. 48 The calculated results for -Fe 3 C ͑cementite͒ and ␣-Fe can be used as tests of our method and settings.…”

Stability and crystal structures of iron carbides: A comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations

“…Parameter-free first-principles approaches have been employed, but they were applied only to small systems due to the computational limits. [15][16][17][18][19][20][21][22] For large systems, atomistic simulation methods, such as the pair-potential approach (PPA), 23,24 the embedded atomic method (EAM), [25][26][27][28][29][30][31] and the recently adopted modified embedded atom method (MEAM), [32][33][34] are very valid. The main uncertainty in the large-scale simulations is the model describing interactions between atoms.…”

First-Principles Calculations on Stabilization of Iron Carbides (Fe3C, Fe5C2, and η-Fe2C) in Steels by Common Alloying Elements

“…The partitioning enthalpy has been recognized as the main driving force for partitioning elsewhere also, e.g., in Eqs. [11] and [14] in the work by Benedek et al [35] We will show in this article, that the stabilization of an alloying element substituted carbide with respect to ferrite can be wrongly predicted when using DH f instead of H p . For the first-principles calculations, we consider the (alloying-element-substituted) carbides and (alloyingelement-substituted) bcc-Fe in their 0 K ferromagnetic (FM) state.…”

“…Electronic, structural, and magnetic properties of pure cementite were described in many previous communications. [7,[10][11][12] Furthermore, there are detailed studies of thermodynamic properties of pure cementite, [9,13] elastic properties, [14][15][16][17] point defects, and possible C diffusion paths. [12] The energetics and electronic structure of impurity substituted cementite have also been the focus of a considerable number of previous studies.…”

“…[12] The energetics and electronic structure of impurity substituted cementite have also been the focus of a considerable number of previous studies. [11,[18][19][20][21][22][23][24][25][26][27][28][29][30] The partitioning behavior of alloying elements between cementite and ferrite has been described, [31] and the stabilization of cementite by various alloying elements has been studied. [20][21][22][23][24][25][26][27][28][29][30] In most previous computational work on the stabilization of carbide phases by alloying elements, conclusions were based on enthalpies of formation with respect to the pure carbide phase.…”