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Phase transition and compressibility study of UOs2 under pressure
Journal of Nuclear Materials ( IF 3.1 ) Pub Date : 2018-09-18 , DOI: 10.1016/j.jnucmat.2018.09.031
Balmukund Shukla , G. Shwetha , N.R. Sanjay Kumar , N.V. Chandra Shekar

High-pressure X-ray diffraction studies on MgCu2 type phase of UOs2 have been carried out up to 36 GPa. The compound remains in its parent phase up to 12 GPa with bulk modulus 261 GPa. Beyond 12 GPa, a first order phase transformation is observed. The phase transition is sluggish in nature and completes at 20.1 GPa. The high-pressure phase is found to be a hexagonal cell with lattice parameters a = 3.013 Å and c = 4.267 Å. Charge density calculations show that uranium tetrahedra in the lattice are responsible for the phase transition. The density of state plots at Fermi level, wherein a pseudogap originates at high pressures, confirms the existence of a high pressure phase and uranium site is found to contribute significantly to such changes in density of state. The retrievable high pressure phase is found to be the least compressible among uranium intermetallic compounds with bulk modulus of 366 GPa.



中文翻译:

UOs 2在压力下的相变和可压缩性研究

上MGCU高压X射线衍射研究2 UOS的类型相2已经进行了多达36 GPA。该化合物在其母体相中保持高达12 GPa的体积模量261 GPa。超过12 GPa,观察到一阶相变。相变本质上是缓慢的,并且在20.1 GPa时完成。发现高压相是具有晶格参数a  = 3.013Å和c的六边形晶胞 = 4.267Å。电荷密度计算表明,晶格中的铀四面体负责相变。在费米能级的状态密度图(其中伪间隙起源于高压)证实了高压相的存在,并且发现铀位点对这种状态密度的变化起了重要作用。发现可回收的高压相在体积模数为366 GPa的铀金属间化合物中压缩性最低。

更新日期:2018-09-18
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