HCP金属Mg,Ti,Zr的嵌入原子势
2.9511 0 0 -1.4756 2.5557 0 0 0 4.6843 2 Direct 0.333300 0.666700...
Zr采用嵌入原子法,通过拟合Mg,Ti,Zr六方晶体的晶格常数,内聚能,弹性模量,空位形成能和双原子分子的键长,键能等物理参数,分别得到Mg,Ti,Zr等hcp金属的嵌入原子势.用拟合所得的嵌入原子势计算具有相同原子体积的fcc,bcc结构的能量表明:hcp结构的能量低于fcc,bcc结构的能量,这说明hcp结构的势函数是稳定的.江炳尧,...
需要做Cu和Zr多层的模拟，之前用atomsk，但是HCP结构和FCC结构的多层模型不好建立，一直卡在这里，希望有...
然而,在本文中,HCP Hf-Zr-Ti中等熵合金(MEAs)的拉伸延展性得到极大改善,特别是在Hf含量较高的MEA中。第一性原理计算和实验分析均表明,在这些HCP MEA中,Hf的添加增加了基底层I2堆叠断层能量并降低了棱柱堆叠断层能量,这促进了基底位错交叉滑引起的锥体位错源,并最终导致观察到的大拉伸延展性。目前的发现不仅为...
学校代码 10530 学 号 200910071075 分类号 O469 密 级 硕士学位论文 典型 HCP 金属与 L12型 Al3X (X=Mg, Sc, Zr)理想强度的第一性原理研究 学位申请人 付琳 指 导 教 师 唐壁玉 教授 学 院 名 称 材料与光电物理学院 学 科 专 业 物理学 研 究 方 向 计算物理学 二○一二年五月 First-...
The role of Fe in the hcp Zr diffusion process is analyzed, given its ultra-fast diffusion (up to nine orders of magnitude higher than the self-diffusion in the temperature range 779–1128 K) and the enhancement observed in the self and substitutional diffusion induced by its unavoidable prese...
Due to the presence of O in the atmosphere, a Zr-Hf-rich hexagonal closed-packed (hcp) phase precipitates from the bcc matrix after 200 h. Due to the gradual uptake of O by the alloy from 200 h to 500 h, the Ti and O concentrations of the hcp phase increase. This results in the...
Hydrogen occupies octahedral interstice in Ti but tetrahedral interstice in Zr/Hf.H-metal atom Coulomb repulsion is responsible for the distinct site occupation of H.H-induced electron redistribution might matter to the distinct site occupation of H.H prefers the site with a trade-off between large...
The structure and energetics of ledge pairs ( atomic steps) in surfaces (0001), (10 (1) over bar0), (1 (2) over bar 10) of hcp Zr and Ti are studied by computer simulation using embedded-atom-type interatomic potentials. The configurations considered are the face-to-face, back-to-...