在压力下的分解产物:PH2稳定和超导?
Andrew Shamp1, Tyson Terpstra1, Tiange Bi1
1Department of Chemistry, State University of New York at Buffalo , Buffalo, New York 14260-3000, United States.
Journal of the American Chemical Society
|January 19, 2016
概括
使用进化算法和密度函数理论研究了高压化物 (PHn). 发现了稳定的金属PH2相,具有高达76K的临界温度的超导性.
科学领域:
- 材料科学
- 凝聚物质物理学
- 计算化学
背景情况:
- 化物 (PHn) 具有其潜在的高压超导特性.
- 在极端条件下了解PHn的相图对于发现新的超导体至关重要.
研究的目的:
- 在高压 (100-200 GPa) 下预测化物 (PHn,n=1-6) 的最稳定相.
- 调查预测稳定相的超导特性.
主要方法:
- 使用进化算法 (EA) 与密度函数理论 (DFT) 计算相结合.
- 预测阶段的计算动态稳定性和超导临界温度 (Tc).
主要成果:
- 素 (PH3) 在100-200GPa时不稳定,分解为元素相,PH2和H2.
- 确定了三个动态稳定的金属PH2阶段,包括5FU-C2/m,I4/mmm和2FU-C2/m.
- 分别为I4/mm和2FU-C2/m的超导临界温度 (Tc).
结论:
- 预测的稳定PH2阶段是207GPa所观察到的素超导的潜在候选者.
- 这些发现有助于寻找新的高压超导体.
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