Prediction of possible high-pressure phases of Cu3N

Cancarevic Z; Schon JC; Jansen M

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Prediction of possible high-pressure phases of Cu3N

机译：预测Cu3N的高压相

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The possibility of Cu3N in the form of high-pressure phases has been investigated by theoretical methods. Structure candidates that had been found during the investigation of the enthalphy landscapes of various nitridic M3N-type compounds have been locally optimized within the Hartree-Fock and DFT-approximation. It is found that at high pressures several phases might be stable, with the most likely transition to occur from the experimentally observed low-pressure phase (ReO3-type) to the Li3P-type, the α-UO3-type or the I-K3N-type at about 25-35 GPa.

机译：已经通过理论方法研究了高压相形式的Cu3N的可能性。在研究各种氮化M3N型化合物的焓图时发现的结构候选物已在Hartree-Fock和DFT逼近中进行了局部优化。发现在高压下几个相可能是稳定的，最有可能从实验观察到的低压相（ReO3型）转变为Li3P型，α-UO3型或I-K3N -型约在25-35 GPa。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2005年第7期|共5页
作者
Cancarevic Z; Schon JC; Jansen M;
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正文语种 eng
中图分类化学;
关键词
copper nitride; high-pressure structure; structure prediction; energy landscape; ALKALI-METAL NITRIDES; LITHIUM NITRIDE; ENERGY LANDSCAPES; CHEMICAL-SYSTEMS; COPPER NITRIDE; ANNOUNCEMENT; LI3N; NA3N;

机译：氮化铜;高压结构;结构预测;能态图;碱金属氮化物;氮化锂;能量景观;化学体系;铜氮化物;公告;LI3N;NA3N;

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Prediction of possible high-pressure phases of Cu3N

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