Physica E: Low-dimensional Systems and Nanostructures ( IF 2.9 ) Pub Date : 2020-07-09 , DOI: 10.1016/j.physe.2020.114349 Sh. Yousefi , R. Ansari , P. Aghdasi , S.M. Mozvashi
In the current study, the density functional theory is utilized to investigate the elastic and plastic properties of the and pristine and transition metal (TM) doped arsenene. Different atoms, including Co, Cr, Fe, Mn, Ni, Sc, Ti and V are selected for this purpose. It is shown that doping of the transition metal atoms would result in the reduction of Young's and bulk moduli of the pristine structure. In addition, the isotropic behavior of these nanosheets was shown by comparing the Young's moduli of both pristine and doped structures in armchair and zigzag directions. Furthermore, the plastic behavior of these structures was investigated by increasing the applied loading. It was seen that the yield strain of both and nanosheets was reduced under uniaxial loading. However, under the biaxial loading, the yield strain of Co, Ni and Ti doped structures was increased while other and nanosheets experienced the opposite result.
中文翻译:
过渡金属掺杂作用下砷纳米片的结构和力学性能表征:DFT研究
在当前的研究中,密度泛函理论被用来研究弹性和塑性特性。 和 原始和过渡金属(TM)掺杂的砷。为此选择不同的原子,包括Co,Cr,Fe,Mn,Ni,Sc,Ti和V。结果表明,过渡金属原子的掺杂将导致原始结构的杨氏模量和体积模量降低。另外,这些纳米片的各向同性行为通过比较原始结构和掺杂结构在扶手椅和之字形方向上的杨氏模量来显示。此外,通过增加施加的载荷来研究这些结构的塑性行为。可见两者的屈服应变 和 纳米片在单轴载荷下被还原。但是,在双轴载荷下,屈服应变为 钴,镍和钛掺杂结构增加,而其他 和 纳米片的结果相反。