First-principles energetics of hydrogen traps in α-Fe: Point defects
First-principles energetics of hydrogen traps in α-Fe: Point defects
复制标题
DOI：
10.1016/j.actamat.2010.05.010
复制
发表时间：
2010-08-01
期刊：
影响因子：
9.4
通讯作者：
Gibala, R.
中科院分区：
文献类型：
--
作者：
Counts, W. A.;Wolverton, C.;Gibala, R.
我们进行了一系列的密度泛函理论（DFT）计算，以量化的结合能的氢的一些点缺陷的体心立方铁，如空位，间隙碳和替代溶质。我们发现：（i）空位是最强的H陷阱，结合能为0.57 eV。(ii)H与C的结合能为0.09 eV。(iii)大多数替代溶质（除了Si，Cr，Mn，Co和Mo）捕获H的正结合能高达0.25 eV。Si、Cr、Mn、Co和Mo的最大H结合能基本上为零，这意味着它们不与H相互作用。(iv)氢置换溶质结合能与溶质原子的电负性和尺寸大致相关。(v)空位附近溶质原子的存在不影响氢与空位的结合，只要溶质原子不显著大于Fe。(C)2010 Acta Materialia Inc.由爱思唯尔有限公司出版。保留所有权利。
We performed a series of density functional theory (DFT) calculations to quantify the binding energy of hydrogen to a number of point defects in body-centered cubic Fe, e.g. vacancies, interstitial carbon and substitutional solutes. We found the following: (i) Vacancies are the strongest H trap, with a binding energy of 0.57 eV. (ii) The binding energy of H to C is 0.09 eV. (iii) Most substitutional solutes (except Si, Cr, Mn, Co, and Mo) trap H with positive binding energies up to 0.25 eV. The maximum H binding energy for Si, Cr, Mn, Co and Mo is essentially zero, meaning they do not interact with H. (iv) The H substitutional solute binding energies are roughly correlated with the solute atom's electronegativity and size. (v) The presence of a solute atom near a vacancy does not affect hydrogen binding to the vacancy provided the solute atom is not significantly larger than Fe. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.