MALTA Consolider Team, ICMUV, Universidad de Valencia, Valencia, Spain.
J Phys Condens Matter. 2010 Feb 3;22(4):045701. doi: 10.1088/0953-8984/22/4/045701. Epub 2010 Jan 12.
This work describes x-ray absorption measurements under high pressure in ReB(2), complemented by ab initio calculations. The EXAFS analysis yields the average Re-B bond compressibility, which turns out to be χ(ReB) = 5.6(9) × 10(-4) GPa(-1). Combining this information with previous x-ray diffraction experiments we have characterized the network of covalent bonds responsible for the rigidity of the structure. The main conclusion is that the compression is anisotropic and nonhomogeneous, reflecting bonding differences between Re-B and B-B bonds and also between nonequivalent Re-B bonds. The layer defined by boron atoms tends to become flatter under high pressure. As a consequence, the structural rigidity, necessary to attain high hardness values, is compromised.
这项工作描述了 ReB(2) 中高压下的 X 射线吸收测量,辅以第一性原理计算。EXAFS 分析得出了 Re-B 键平均压缩率,结果为 χ(ReB) = 5.6(9)×10(-4) GPa(-1)。将这些信息与之前的 X 射线衍射实验相结合,我们已经确定了导致结构刚性的共价键网络。主要结论是,压缩是各向异性和不均匀的,反映了 Re-B 和 B-B 键之间以及不等效 Re-B 键之间的键合差异。由硼原子定义的层在高压下趋于变平。因此,达到高硬度值所需的结构刚性受到了损害。