School of Computational Sciences, Korea Institute for Advanced Study (KIAS) Hoegiro 87, Dongdaemun-Gu, Seoul, 130-722, Republic of Korea.
J Phys Condens Matter. 2012 Oct 3;24(39):395001. doi: 10.1088/0953-8984/24/39/395001. Epub 2012 Aug 22.
The effects of doping on the morphology of iron carbide (cementite) nanowires have been explored by first principles electronic structure calculations. We examined the role of several realistic impurities (Si, Mn, V, P and S) in the formation energies of cementite nanowires with different sizes and morphologies. It is shown that the presence of the impurities decreases the formation energy and can switch the preferable axis of the cementite nanowire growth. The conditions of the formation and decomposition of cementite nanowires in steels are also discussed.
通过第一性原理电子结构计算，研究了掺杂对碳化铁（渗碳体）纳米线形态的影响。我们考察了几种实际杂质（Si、Mn、V、P 和 S）在不同尺寸和形态的渗碳体纳米线形成能中的作用。结果表明，杂质的存在会降低形成能，并能改变渗碳体纳米线生长的优选轴。还讨论了钢中渗碳体纳米线的形成和分解条件。
