期刊
AIP ADVANCES
卷 5, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4928208
关键词
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资金
- U. S. Department of Energy through Eaton Corporation, Southfield, MI. [DE-FG36-08GO18131]
- Office of Science of U.S. Department of Energy [DE-AC02-05CH11231]
A comprehensive computational study of elastic properties of cementite (Fe3C) and its alloyed counterparts (M3C (M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W, Zr, Cr2FeC and CrFe2C) having the crystal structure of Fe3C is carried out employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy (GGA). Specifically, as a part of our systematic study of cohesive properties of solids and in the spirit of materials genome, following properties are calculated: (i) single-crystal elastic constants, C-ij, of above M3Cs; (ii) anisotropies of bulk, Young's and shear moduli, and Poisson's ratio based on calculated C(ij)s, demonstrating their extreme anisotropies; (iii) isotropic (polycrystalline) elastic moduli (bulk, shear, Young's moduli and Poisson's ratio) of M3Cs by homogenization of calculated C(ij)s; and (iv) acoustic Debye temperature, theta D, of M3Cs based on calculated C(ij)s. We provide a critical appraisal of available data of polycrystalline elastic properties of alloyed cementite. Calculated single crystal properties may be incorporated in anisotropic constitutive models to develop and test microstructure-processing- property-performance links in multi-phase materials where cementite is a constituent phase. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
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