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首页> 外文期刊>Physical review. B, Condensed Matter And Materials Physics >High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations
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High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations

机译：大空隙CoSn型金属间化合物的高压结构行为：实验和第一性原理计算

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摘要

The high-pressure structural behavior of the binary intermetallic compounds CoSn, FeSn, and Niln with the peculiar void containing CoSn (B35)-type structure has been studied by means of room-temperature diamond anvil cell and high-temperature multianvil experiments, as well as by first-principles calculations. All three compounds remain structurally stable at pressures up to at least 25 GPa, whereas first-principles calculations predict high-pressure structural changes below 20 GPa. A plausible explanation for the discrepancy is that at room temperature, a sizable activation barrier inhibits kinetically the transformation into more close-packed polymorphs. It is supported by our experiments at temperatures around 1000 ℃ and a pressure of 10 GPa. At these conditions, NiIn transforms into the temperature-quenchable stoichiometric CsCl-type high-pressure phase, which has been predicted in our first-principles calculations. However, CoSn and FeSn decompose into a mixture of compounds richer and poorer in tin, respectively. Nevertheless, it might be possible that lower temperatures and higher pressures may afford theoretically predicted polymorphs. In particular, a phase transformation to the FeSi-type structure predicted for CoSn is of interest as materials with the FeSi-type structure are known for unusual thermal and transport properties.
机译：还通过室温金刚石砧盒和高温多砧实验研究了二元金属间化合物CoSn，FeSn和Niln的高压结构行为，其中独特的空隙含有CoSn（B35）型结构。如第一原理计算。这三种化合物在至少25 GPa的压力下仍保持结构稳定，而第一性原理计算则预测在20 GPa以下的高压结构会发生变化。差异的合理解释是，在室温下，相当大的激活屏障会在动力学上抑制转化为更紧密堆积的多晶型物。我们的实验在1000℃左右的温度和10 GPa的压力下提供了支持。在这些条件下，NiIn转变为温度可淬的化学计量的CsCl型高压相，这在我们的第一性原理计算中已得到预测。但是，CoSn和FeSn分别分解成锡含量更高和含量更低的化合物的混合物。但是，较低的温度和较高的压力可能会提供理论上预测的多晶型物。特别地，对于CoSn预测的FeSi型结构的相变是令人感兴趣的，因为具有FeSi型结构的材料因异常的热和传输特性而闻名。

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