Interatomic potentials for hydrogen in α-iron based on density functional theory
Interatomic potentials for hydrogen in α-iron based on density functional theory
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DOI：
10.1103/physrevb.79.174101
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发表时间：
2009-05-01
影响因子：
3.7
通讯作者：
Carter, Emily A.
中科院分区：
文献类型：
--
作者：
Ramasubramaniam, Ashwin;Itakura, Mitsuhiro;Carter, Emily A.
基于Mendelev [Philos.Mag.83，3977（2003）]和Ackland [J. Phys.：康登斯Matter 16，S2629（2004）]。由于后者的潜力是独特的现有的铁势在其能力，以产生相同的核心结构的螺旋位错密度泛函理论（DFT）计算，我们的原子间的铁中的氢势也继承了这一重要功能。我们使用了广泛的数据库的能量和原子结构的DFT计算，以适应交叉相互作用的氢与铁。详细的测试氢在散装α-铁的溶解和扩散，以及结合的H空位，自由表面，和位错，表明我们的潜力是在良好的整体协议与DFT计算。
We present two interatomic potentials for hydrogen in alpha-iron based on the embedded atom method potentials for iron developed by Mendelev [Philos. Mag. 83, 3977 (2003)] and Ackland [J. Phys.: Condens. Matter 16, S2629 (2004)]. Since these latter potentials are unique among existing iron potentials in their ability to produce the same core structure for screw dislocations as density functional theory (DFT) calculations, our interatomic potentials for hydrogen in iron also inherit this important feature. We use an extensive database of energies and atomic configurations from DFT calculations to fit the cross interaction of hydrogen with iron. Detailed tests on the dissolution and diffusion of hydrogen in bulk alpha-iron, as well as the binding of H to vacancies, free surfaces, and dislocations, indicate that our potentials are in excellent overall agreement with DFT calculations.