论文标题
新的Zrb $ _2 $ polymorphs：第一原理计算
New ZrB$_2$ polymorphs: First-principles calculations
论文作者
论文摘要
在第一个原理中，来自结构，机械和热动力学属性的两个新的假设锆（ZRB2）多晶型物：（HP6-P63/MMC太空组，第194号）和（OP6-PMMN空间组，第59号），第59号）。与已知阶段（HP3-P6/MMM空间组，第191号）相反，并非易碎。当用锆掺杂金属硼化物时，对这些新阶段的知识可能非常有用。
Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and thermodynamic properties point of view. As opposed to the known phase (hP3-P6/mmm-space group, no.191) are not brittle. Knowledge about these new phases can be very useful when doping metal borides with zirconium.
