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Amorphous zircon at high pressure
Journal of Physics and Chemistry of Solids ( IF 4 ) Pub Date : 2021-02-06 , DOI: 10.1016/j.jpcs.2021.109991
Süleyman Bolat , Murat Durandurdu

The high-pressure behavior of a very low-density amorphous zircon model having Zr (Si) coordination of 5.6 (4.02) is explored by ab initio simulations. Two consecutive pressure-induced phase modifications are proposed for this material. The first transition is from a very low-density amorphous state to a dense amorphous state having Zr (Si) coordination of 7.3 (4.5). The second one is from the dense phase to a high-density amorphous structure with Zr and Si coordination numbers of about 8 and 5.5, correspondingly. Both phase changes proceed progressively. The first phase transformation is irreversible whist the second one is reversible.

The Voronoi polyhedron analysis reveals the presence of polyhedron of the zircon crystal (<0,4,4,0>), the zirconia baddaliyette phase (<1,3,3,0>) and the zirconia cotunnite state (<0,3,6,0>) around Zr atoms in the amorphous states formed on both compression and decompression, meaning that the amorphous configurations consist of a mixed state of them.



中文翻译:

高压非晶锆石

通过从头算开始模拟,探索了Zr(Si)配比为5.6(4.02)的极低密度非晶锆石模型的高压行为。为此材料提出了两个连续的压力引起的相变。第一个转变是从非常低密度的非晶态到Zr(Si)配位数为7.3(4.5)的致密非晶态。第二个是从密相到高密度非晶态结构,Zr和Si的配位数分别约为8和5.5。两种相变都逐渐进行。第一个相变是不可逆的,而第二个相变是可逆的。

Voronoi多面体分析揭示了锆石晶体(<0,4,4,0>),baddaliyette氧化锆相(<1,3,3,0>)和氧化锆共晶体状态(<0,3)的多面体的存在,6,0>)处于Zr原子周围时,在压缩和减压过程中均形成非晶态,这意味着非晶态结构由它们的混合态组成。

更新日期:2021-02-16
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