NES-High Temperature Materials, Paul Scherrer Institute, Villigen PSI, Switzerland.
J Phys Condens Matter. 2011 Jun 22;23(24):245403. doi: 10.1088/0953-8984/23/24/245403. Epub 2011 Jun 1.
The properties of the cluster He(n)V, an iron vacancy with an increasing number of He atoms, is studied with molecular statics and molecular dynamics simulations. A study of the binding energy of the self-interstitial atom (SIA) and the He, shows that from n = 6 the He(n)V cluster is stable and cannot shrink anymore, and from n = 16 the He(n)V(2) cluster is stabilized by the emission of SIA in the form of a (110) dumbbell. Calculation of the pressure exercised by the He(n)V cluster shows local peak normal stress and shear stress values up to 9 GPa and 4 GPa, respectively. The local configurations of He(n)V suggest that with increasing helium content, a high symmetry configuration close to a face centered cubic lattice is formed.
采用分子静力学和分子动力学模拟研究了氦(n)V 团簇的性质，氦(n)V 团簇是一个含有越来越多氦原子的铁空位。对自间隙原子(SIA)和氦的结合能的研究表明，从 n = 6 开始，He(n)V 团簇是稳定的，不能再收缩，从 n = 16 开始，He(n)V(2)团簇通过以(110)哑铃形式发射 SIA 而稳定下来。对 He(n)V 团簇施加的压力的计算表明，正常应力和剪切应力的局部峰值分别高达 9 GPa 和 4 GPa。He(n)V 的局部构型表明，随着氦含量的增加，形成了一种接近面心立方晶格的高对称构型。
