Site preference of manganese in Mn-alloyed cementite

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• 作者：Linghui Huang ; Yiyou Tu ; Xiaohui Wang ; Xuefeng Zhou ; Feng Fang and Jianqing Jiang
• 刊名：physica status solidi (b)
• 出版年：2016
• 出版时间：August 2016
• 年：2016
• 卷：253
• 期：8
• 页码：1623-1628
• 全文大小：1045K
• ISSN：1521-3951

文摘

The site preference of Mn in alloyed cementite is investigated by using X-ray diffraction (XRD) and first-principles calculations. First-principles calculations of the cohesive energies and formation energies of Mn-alloyed cementite indicate that Mn atoms prefer to substitute the 8d sites of cementite. The calculation results of density of states (DOS) and charge-density difference show that the more stable outermost electron orbital of Mn(3d⁵4s²) may be the main reason for the site preference of Mn at 8d sites in Mn-alloyed cementite. In addition, the experimental XRD spectrum of 25 at.% Mn-alloyed cementite, which is prepared by using mechanical alloying combined with spark plasma sintering, highly coincides with the calculated XRD spectrum of Mn 8d-substituted cementite, verifying that Mn atoms prefer to substitute the 8d sites of alloyed cementite.