3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes

被引：191

作者：

Sale, Matthew ^{[1
]}

Avdeev, Maxim ^{[1
]}

机构：

[1] Australian Nucl Sci & Technol Org, Bragg Inst, Lucas Heights, NSW 2234, Australia

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2012年 / 45卷

关键词：

bond-valence sums; bond-valence sum mapping; bond-valence energy landscape; isosurfaces; automation; ion-conduction pathways; topology; CIF; Perl; Materials Studio; CRYSTAL-STRUCTURE; ION CONDUCTION; DIFFRACTION; MAPS;

D O I：

10.1107/S0021889812032906

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A computer program, 3DBVSMAPPER, was developed to generate bond-valence sum maps and bond-valence energy landscapes with minimal user intervention. The program is designed to calculate the spatial distributions of bond-valence values on three-dimensional grids, and to identify infinitely connected isosurfaces in these spatial distributions for a given bond-valence mismatch or energy threshold and extract their volume and surface area characteristics. It is implemented in the Perl scripting language embedded in Accelrys Materials Studio and has the capacity to process automatically an unlimited number of materials using crystallographic information files as input.

引用

页码：1054 / 1056

页数：3

共 17 条

[1]

Accelrys, 2010, MAT STUD MAT STUD VI

[2] Modelling ion conduction pathways by bond valence pseudopotential maps [J].

Adams, S .

SOLID STATE IONICS, 2000, 136 :1351-1361

[3] High power lithium ion battery materials by computational design [J].

Adams, Stefan ;

Rao, R. Prasada .

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 2011, 208 (08) :1746-1753

[4] Structure-property relationships of fast copper ion conductor cubic CuI [J].

Adipranoto, D. S. ;

Shikanai, F. ;

Yonemura, M. ;

Mori, K. ;

Park, J. G. ;

Itoh, K. ;

Kamiyama, T. .

SOLID STATE IONICS, 2009, 180 (6-8) :492-496

[5]

[Anonymous], 2012, IN CRYST STRUCT DAT

[6]

Avdeev M., 2012, SOLID STATE IN PRESS, DOI [10.1016/j.ssi.2012.1002.1014, DOI 10.1016/J.SSI.2012.1002.1014]

[7] Recent Developments in the Methods and Applications of the Bond Valence Model [J].

Brown, Ian David .

CHEMICAL REVIEWS, 2009, 109 (12) :6858-6919

[8] The structure of lithium garnets:: cation disorder and clustering in a new family of fast Li+ conductors [J].

Cussen, EJ .

CHEMICAL COMMUNICATIONS, 2006, (04) :412-413

[9] VALMAP2.0:: contour maps using the bond-valence-sum method [J].

González-Platas, J ;

González-Silgo, C ;

Ruiz-Pérez, C .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1999, 32 :341-344

[10]

Hall S., 2006, International Tables for Crystallography, DOI 10.1107/97809553602060000107

← 1 2 →