A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure

被引:32
|
作者
Razumovskiy, V. I. [1 ]
Ghosh, G. [2 ]
机构
[1] Mat Ctr Leoben Forsch GmbH MCL, A-8700 Leoben, Austria
[2] Northwestern Univ, Robert R McCormick Sch Engn & Appl Sci, Dept Mat Sci & Engn, Evanston, IL 60208 USA
关键词
Ab initio phase stability; Cementite; Equation of state; Density of states; Electronic structure; Magnetic property; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AL-TM TM; ANTI-INVAR; PARAEQUILIBRIUM CEMENTITE; THERMODYNAMIC PROPERTIES; QUANTITATIVE-ANALYSIS; NEUTRON-DIFFRACTION; ELASTIC PROPERTIES; THERMAL-EXPANSION;
D O I
10.1016/j.commatsci.2015.08.006
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
As a part of our systematic study, the total energies and equilibrium cohesive properties of carbides with the structure of cementite (Fe3C), and its alloyed counterparts (Fe2MC, FeM2C and M3C with M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr) are calculated employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy. In this study, following properties are calculated: (i) Unit cell-internal and external parameters of binary and ternary cementites, (ii) Equation of state (EOS) parameters defining a few material constants, (iii) Zero-temperature heat of formation of binary and ternary cementites, (iv) Ground-state structure of Mn3C, and (v) Electronic structure and selected magnetic properties. The bonding between M and C in M3C is discussed based on analyses of calculated density of states and charge densities. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码:169 / 181
页数:13
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