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中南大学学报(英文版)

Journal of Central South University

Vol. 24    No. 2    February 2017

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Calculations of stability of alloyed cementite from valance electron structure
WANG Hong-jun(王红军)1, LIU Hong-yu(刘宏玉)1, 2, LIU Li(刘礼)3, ZENG Xiao-yu(曾晓宇)4, LU Jian-duo(卢建夺)1, LIN Chong(林冲)1, XU Hong-bing(徐红兵)1

1. Department of Physics, Wuhan University of Science and Technology, Wuhan 430065, China;
2. Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan 430065, China;
3. School of Remote Sensing and Information Engineering, Wuhan University, Wuhan 430079, China;
4. Department of Physics and Astronomy, Clemson University, Clemson, SC 29634, USA

Abstract:Based on the empirical electronic theory of solids and molecules (EET), the actual model for unit cell of cementite (θ-Fe3C) was built and the valence electron structures (VES) of cementite with specified site and a number of Fe atoms substituted by alloying atoms of M ( M=Cr, V, W, Mo, Mn ) were computed by statistical method. By defining P as the stability factor, the stability of alloyed cementite with different numbers and sites of Fe atoms substituted by M was calculated. Calculation results show that the density of lattice electrons, the symmetry of distribution of covalent electron pairs and bond energy have huge influence on the stability of alloyed cementite. It is more stable as M substitutes for Fe2 than for Fe1. The alloyed cementite is the most stable when Cr, Mo, W and V substitute for 2 atoms of Fe2 at the sites of Nos. 2 and 3 (or No. 6 and No. 7). The stability of alloyed cementite decreases gradually as being substitutional doped by W, Cr, V, Mo and Mn. 附件:02-p0259-e151586

 

Key words: valence electron structure; alloyed cementite; stability; density of lattice electrons; symmetry of bonds; bond energy

中南大学学报(自然科学版)
  ISSN 1672-7207
CN 43-1426/N
ZDXZAC
中南大学学报(英文版)
  ISSN 2095-2899
CN 43-1516/TB
JCSTFT
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