Structure of As2Se3 and As-Se network glasses: Evidence for coordination defects and homopolar bonding

被引：40

作者：

Bauchy, M. ^{[1
]}

Micoulaut, M. ^{[1
]}

机构：

[1] Univ Paris 06, Lab Phys Theor Matiere Condensee, F-75252 Paris 05, France

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2013年 / 377卷

关键词：

As2Se3; As; -; Se; Ab initio simulations; Rigidity theory; NANOSCALE PHASE-SEPARATION; CHALCOGENIDE GLASSES; LIQUID AS2SE3; RIGIDITY TRANSITIONS; MOLECULAR-STRUCTURE; SEMICONDUCTORS; DIFFRACTION; ABSORPTION; SCATTERING; DYNAMICS;

D O I：

10.1016/j.jnoncrysol.2013.01.019

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The structural properties of As2Se3 and AsSe4 glasses are investigated using the First Principles Molecular Dynamics. The results show an excellent agreement with measured structural properties in real and reciprocal space (total structure factors and total pair distribution functions, differential pair correlation functions). The analysis of the detail of the structure shows that homopolar As - As not only exist in the stochiometric compound but also for chalcogen rich compositions. Furthermore, coordination defects consisting of four-fold As and 1-fold Se are found to be of about 5-9%. Their topological nature, their evolution with temperature, as well as their contribution to the understanding of floppy to rigid transitions are discussed. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：34 / 38

页数：5

共 44 条

[1] Angular rigidity in tetrahedral network glasses with changing composition [J].

Bauchy, M. ;

Micoulaut, M. ;

Celino, M. ;

Le Roux, S. ;

Boero, M. ;

Massobrio, C. .

PHYSICAL REVIEW B, 2011, 84 (05)

[2] Atomic scale foundation of temperature-dependent bonding constraints in network glasses and liquids [J].

Bauchy, M. ;

Micoulaut, M. .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2011, 357 (14) :2530-2537

[3]

BAUCHY M, J NONCRYST IN PRESS

[4] Meeting experimental challenges to physics of network glasses: Assessing the role of sample homogeneity [J].

Bhosle, S. ;

Gunasekera, K. ;

Chen, Ping ;

Boolchand, P. ;

Micoulaut, M. ;

Massobrio, C. .

SOLID STATE COMMUNICATIONS, 2011, 151 (24) :1851-1855

[5] Nanoscale phase separation effects near (r)over-bar=2.4 and 2.67, and rigidity transitions in chalcogenide glasses [J].

Boolchand, P ;

Georgiev, DG ;

Qu, T ;

Wang, F ;

Cai, LC ;

Chakravarty, S .

COMPTES RENDUS CHIMIE, 2002, 5 (11) :713-724

[6]

Boolchand P, 2002, J OPTOELECTRON ADV M, V4, P823

[7]

Boolchand P, 2001, J OPTOELECTRON ADV M, V3, P703

[8] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[9] Long term aging of selenide glasses: evidence of sub-Tg endotherms and pre-Tg exotherms [J].

Chen, Ping ;

Boolchand, P. ;

Georgiev, D. G. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (06)

[10] Intermediate phase, network demixing, boson and floppy modes, and compositional trends in glass transition temperatures of binary AsxS1-x system [J].

Chen, Ping ;

Holbrook, Chad ;

Boolchand, P. ;

Georgiev, D. G. ;

Jackson, K. A. ;

Micoulaut, M. .

PHYSICAL REVIEW B, 2008, 78 (22)

← 1 2 3 4 5 →