Abstract:Crystal structures of the metal diborides ReB2, RuB2, and OsB2 from neutron powder diffraction. Zeitschrift für Anorganische und Allgemeine Chemie, 2010, 636 (9-10)
“…Thus, it appears that the phase transition is still second order in nature. Because this transition pressure (15 GPa) appears far from the pressure when WB 4 begins to yield (30)(31)(32)(33)(34)(35)(36)(37)(38)(39)(40), the structural change is not likely to be caused by plastic flow; but instead probably results from changes in optimal bonding under pressure within the elastic regime. In ReB 2 , however, a continuous increase of the c/a ratio was found in regardless of the compression conditions within the measured pressure range.…”
Section: Discussionmentioning
confidence: 99%
“…37 The Re atoms are arranged in a hexagonal close-packed layer with B atoms occupying all tetrahedral voids. X-ray absorption spectroscopic data showed the B layers become flatten with increasing hydrostatic pressure, indicating a reduced structural rigidity of ReB 2 structure.…”
In this work, we examine the lattice behavior of the economically interesting superhard material, tungsten tetraboride (WB 4 ), in a diamond anvil cell under non-hydrostatic compression up to 48.5 GPa. From the measurements of lattice-supported differential stress, significant strength anisotropy is observed in WB 4 . The (002) planes are found to support the highest differential stress of 19.7 GPa within the applied pressure range. This result is in contrast to ReB 2 , one of the hardest transition metal borides known to date, where the same planes support the least differential stress. A discontinuous change in the slope of c/a ratio is seen at 15 GPa, suggesting a structural phase transition that has also been observed under hydrostatic compression. Speculations on the possible relationship between the observed structural changes, the strength anisotropy, and the orientation of boron-boron bonds along the c direction within the WB 4 structure are included.
“…Thus, it appears that the phase transition is still second order in nature. Because this transition pressure (15 GPa) appears far from the pressure when WB 4 begins to yield (30)(31)(32)(33)(34)(35)(36)(37)(38)(39)(40), the structural change is not likely to be caused by plastic flow; but instead probably results from changes in optimal bonding under pressure within the elastic regime. In ReB 2 , however, a continuous increase of the c/a ratio was found in regardless of the compression conditions within the measured pressure range.…”
Section: Discussionmentioning
confidence: 99%
“…37 The Re atoms are arranged in a hexagonal close-packed layer with B atoms occupying all tetrahedral voids. X-ray absorption spectroscopic data showed the B layers become flatten with increasing hydrostatic pressure, indicating a reduced structural rigidity of ReB 2 structure.…”
In this work, we examine the lattice behavior of the economically interesting superhard material, tungsten tetraboride (WB 4 ), in a diamond anvil cell under non-hydrostatic compression up to 48.5 GPa. From the measurements of lattice-supported differential stress, significant strength anisotropy is observed in WB 4 . The (002) planes are found to support the highest differential stress of 19.7 GPa within the applied pressure range. This result is in contrast to ReB 2 , one of the hardest transition metal borides known to date, where the same planes support the least differential stress. A discontinuous change in the slope of c/a ratio is seen at 15 GPa, suggesting a structural phase transition that has also been observed under hydrostatic compression. Speculations on the possible relationship between the observed structural changes, the strength anisotropy, and the orientation of boron-boron bonds along the c direction within the WB 4 structure are included.
“…6 demonstrates that the linear compressibilities are very well reproduced. Due to the good agreement between the DFT model and experimental data, including a state-of-the-art neutron powder diffraction study [48], we believe our model is reliable. For Re 3 B, the agreement between the model calculations and the experimental data is significantly poorer.…”
Section: Bulk and Linear Compressibilitiesmentioning
confidence: 92%
“…This implies that probably Re 3 B is stabilized by defects or impurities. While for ReB 2 a modern neutron powder diffraction study has been presented, with which the boron atoms can be located unequivocally [48], the structure of Re 3 B has not been studied by neutron diffraction. In the initial studies by Aronsson et al [20,21] the boron atoms were not located, and instead assumed to be located on a Wykoff position 4(c).…”
Section: Bulk and Linear Compressibilitiesmentioning
“…Incorporating light main group elements with their propensity to form short, directional covalent bonds allows enhanced mechanical response [9]. For example, transition metal borides like ReB 2 [12], OsB 2 [13], and RuB 2 [14] all show ultraincompressibility and high hardness. Re 2 C also yields moderate hardness (H v,exp = 17.5 GPa) [15] while transition metal nitrides like OsN 2 , IrN 2 [16], and Re 3 N [17] also demonstrate respectable properties.…”
The development of superhard materials is focused on two very different classes of compounds. The first contains only light, inexpensive main group elements and requires high pressures and temperatures for preparation whereas the second class combines a transition metal with light main group elements and in general tends to only need high reaction temperatures. Although the preparation conditions are simpler, the second class of compounds suffers from the transition metals used being expensive and exceedingly scarce. Thus, in the search for novel superhard compounds, synthetic accessibility, resource considerations, and material response must be balanced. The research presented here develops high-information density plots drawn from high-throughput first-principle calculations and data mining to reveal the optimal composition space to synthesize new materials. This contribution includes analysis of the experimentally known Vickers hardness for materials as well as screening over 1100 compounds from first-principle calculations to predict their intrinsic hardness. Both data sets are analyzed not only for their mechanical performance but also the compositional scarcity, and Herfindahl-Hirschman index is calculated. Following this methodology, it is possible to ensure targeted materials are not only sustainable and accessible but that they will also have superb mechanical response.
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