Orientational disorder in sulfur hexafluoride: a neutron total scattering and reverse Monte Carlo study

被引：4

作者：

Zhang, Shidong ^{[1
]}

Qin, Yinze ^{[1
]}

Zhang, Sijie ^{[1
]}

Gao, Min ^{[2
,3
]}

Tucker, Matthew G. ^{[4
]}

Keen, David A. ^{[5
]}

Cai, Guanqun ^{[6
]}

Phillips, Anthony E. ^{[3
]}

Dove, Martin T. ^{[3
,7
,8
,9
]}

机构：

[1] Sichuan Univ, Coll Phys, Chengdu 610065, Sichuan, Peoples R China

[2] CrystalMaker Software Ltd, Ctr Innovat & Enterprise, Oxford Univ Begbroke Sci Pk,Woodstock Rd, Begbroke OX5 1PF, Oxon, England

[3] Queen Mary Univ London, Sch Phys & Astron, Mile End Rd, London E1 4NS, England

[4] Oak Ridge Natl Lab, Neutron Scattering Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA

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

[6] Peking Univ, Coll Chem & Mol Engn, Chengfu Rd 292, Beijing 100871, Peoples R China

[7] Sichuan Univ, Coll Comp Sci, Chengdu 610065, Sichuan, Peoples R China

[8] Wuhan Univ Technol, Sch Sci, Dept Phys, 205 Luoshi Rd, Wuhan 430070, Hubei, Peoples R China

[9] Dongguan Univ Technol, Sch Mech Engn, 1st Daxue Rd, Dongguan 523000, Guangdong, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2022年 / 34卷 / 29期

基金：

中国国家自然科学基金; 英国工程与自然科学研究理事会;

关键词：

orientational disorder; sulfur hexafluoride; neutron scattering; reverse Monte Carlo; MOLECULAR-DYNAMICS SIMULATION; PLASTIC CRYSTALS; LOCAL-STRUCTURE; PHASE; SF6; LIQUID;

D O I：

10.1088/1361-648X/ac6b74

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The orientational disorder in crystalline sulfur hexafluoride, SF6, has been studied using a combination of neutron total scattering and the reverse Monte Carlo method. Analysis of the atomic configurations has shown the extent of the disorder through the evaluation of the S-F bond orientational distribution function, consistent with, but improving upon, the results of earlier neutron powder diffraction data. The correlations between orientations of neighbouring molecules have been studied through analysis of the distributions of F-F distances, showing that nearest-neighbour F-F close contacts are avoided, consistent with previous molecular dynamics simulation results. The results present a new case study of the application of neutron total scattering and the reverse Monte Carlo methods for the study of orientational disorder, where in this instance the disorder arises from orientational frustration rather than from a mismatch of molecular and site symmetries.

引用

页数：12

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