PMID- 27976901
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180411
LR  - 20180411
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 120
IP  - 51
DP  - 2016 Dec 29
TI  - Multicomposition EPSR: Toward Transferable Potentials To Model Chalcogenide Glass 
      Structures.
PG  - 13169-13183
LID - 10.1021/acs.jpcb.6b08793 [doi]
AB  - The structure of xAs(40)Se(60)-(1 - x)As(40)S(60) glasses, where x = 1.000, 
      0.667, 0.500, 0.333, 0.250, and 0.000, is investigated using a combination of 
      neutron and X-ray diffraction coupled with computational modeling using 
      multicomposition empirical potential structure refinement (MC-EPSR). Traditional 
      EPSR (T-EPSR) produces a set of empirical potentials that drive a structural 
      model of a particular composition to agreement with diffraction experiments. The 
      work presented here establishes the shortcomings in generating such a model for a 
      ternary chalcogenide glass composition. In an enhancement to T-EPSR, MC-EPSR 
      produces a set of pair potentials that generate robust structural models across a 
      range of glass compositions. The structures obtained vary with composition in a 
      much more systematic way than those taken from T-EPSR. For example, the average 
      arsenic-sulfur bonding distances vary between 2.28 and 2.46 A in T-EPSR but are 
      2.29 +/- 0.02 A in MC-EPSR. Similarly, the arsenic-selenium bond lengths from 
      T-EPSR vary between 2.28 and 2.43 A but are consistently 2.40 +/- 0.02 A in the 
      MC-EPSR results. Analysis of these models suggests that the average separation of 
      the chalcogen (S or Se) atoms is the structural origin of the changes in 
      nonlinear refractive index with glass composition.
FAU - Towey, James J
AU  - Towey JJ
AD  - Faculty of Engineering, University of Nottingham , University Park, Nottingham 
      NG7 2RD, U.K.
FAU - Barney, Emma R
AU  - Barney ER
AUID- ORCID: 0000-0002-8674-1840
AD  - Faculty of Engineering, University of Nottingham , University Park, Nottingham 
      NG7 2RD, U.K.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20161215
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
EDAT- 2016/12/16 06:00
MHDA- 2016/12/16 06:01
CRDT- 2016/12/16 06:00
PHST- 2016/12/16 06:00 [pubmed]
PHST- 2016/12/16 06:01 [medline]
PHST- 2016/12/16 06:00 [entrez]
AID - 10.1021/acs.jpcb.6b08793 [doi]
PST - ppublish
SO  - J Phys Chem B. 2016 Dec 29;120(51):13169-13183. doi: 10.1021/acs.jpcb.6b08793. 
      Epub 2016 Dec 15.