Local structure correlations in plastic cyclohexane-a reverse Monte Carlo study

被引：18

作者：

Funnell, Nicholas P. ^{[1
,2
,3
]}

Dove, Martin T. ^{[4
]}

Goodwin, Andrew L. ^{[3
]}

Parsons, Simon ^{[1
,2
]}

Tucker, Matthew G. ^{[5
]}

机构：

[1] Univ Edinburgh, EaStChem, Edinburgh EH9 3JJ, Midlothian, Scotland

[2] Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH9 3JJ, Midlothian, Scotland

[3] Univ Oxford, Inorgan Chem Lab, Dept Chem, Oxford OX1 3QR, England

[4] Queen Mary Univ London, Sch Phys & Astron, London E1 4NS, England

[5] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2013年 / 25卷 / 45期

基金：

英国工程与自然科学研究理事会;

关键词：

DISPLACIVE PHASE-TRANSITION; NEUTRON-DIFFRACTION; MOLECULAR-DYNAMICS; TOTAL SCATTERING; CRYSTAL-STRUCTURES; LONG-RANGE; PRESSURE; LIQUID; C6D12; SIMULATION;

D O I：

10.1088/0953-8984/25/45/454204

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Two solid phases of cyclohexane have been investigated over a temperature range spanning 13-266 K on a powdered, perdeuterated sample using neutron total scattering. Phase II has an ordered structure (C2/c) that forms below 186 K. Between 186 and 280 K it exists as a plastic solid-phase I (Fm3m), where the molecules are rotationally disordered about the lattice points of the face-centred cubic cell. Data-dependent atomistic configurations that represent the 'instantaneous' crystal structure have been generated from the total scattering data using reverse Monte Carlo refinement. Analysis of the local structure reveals that instantaneous distortions in phase I resemble the average structure of phase II.

引用

页数：13

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