First-principles calculations of the stability and hydrogen storage behavior of C14 Laves phase compound TiCrMn
The structural, elastic properties, electronic structure and hydrogen storage behavior of TiCrMn with a hexagonal C14 structure were investigated by the first-principles calculations within the frame work of DFT, The calculated lattice constants were consistent with the experimental values, and obtained cohesive energy and formation enthalpy showed TiCrMn is of the structural stability.These results also indicated that Mn atoms would optionally substitute on the Cr sites of TiCr2 phase to form the ternary intermetallic TiCrMn.The five independent elastic constants as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G;, Young”s modulus E, Poisson”s ratio v and anisotropy value A) were calculated.and then the ductility and elastic anisotropy of TiCrMn were discussed in details.Furthermore, the electronic DOS and charge density distribution of TiCrMn were also calculated, which revealed the underlying mechanism of structural stability and chemical bonding.Finally, the binding energy of hydrogen in hydride TiCrMn(H3) was investigated, confirming the better hydrogen storage behavior of C14 Laves phase TiCrMn.
First-principles Phase stability Hydrogen storage behavior TiCrMn compound
Zhi-Sheng Nong Jing-Chuan Zhu Xia-Wei Yang Yong Cao Zhong-Hong Lai Yong Liu Wen Sun
School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,Heilongjian School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,Heilongjian
国内会议
苏州
英文
258-264
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）