Ac conductivity, electric modulus analysis, dielectric behavior and Bond Valence Sum analysis of Na3Nb4As3O19 compound

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 AccelrysMaterials Studioand has the capacity to process automatically an unlimited number of materials using crystallographic information files as input.

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Accelerated Design of Battery Materials Interfaces by Embedded‐Atom‐Inspired Bond‐Valence Sum Forcefields

physica status solidi (a) ◽

10.1002/pssa.202100318 ◽

2021 ◽

Author(s):

Yuhan Pu ◽

Ruoyu Dai ◽

Stefan Adams

Keyword(s):

Bond Valence ◽

Battery Materials ◽

Embedded Atom ◽

Bond Valence Sum

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VALMAP2.0: contour maps using the bond-valence-sum method

Journal of Applied Crystallography ◽

10.1107/s0021889898010279 ◽

1999 ◽

Vol 32 (2) ◽

pp. 341-344 ◽

Cited By ~ 10

Author(s):

Javier González-Platas ◽

Cristina González-Silgo ◽

Catalina Ruiz-Pérez

Keyword(s):

Arbitrary Point ◽

Bond Valence ◽

Steric Effects ◽

Contour Map ◽

Structural Investigations ◽

Disorder Phase Transition ◽

Contour Maps ◽

Bond Valence Sum ◽

Bond Valence Model ◽

Microsoft Windows

VALMAP2.0 is a Microsoft-Windows-based program designed to assist material scientists in accurate structural investigations. The aim ofVALMAPis to calculate the sum of bond valences that a particular atom would have if it were placed at any arbitrary point in the crystal. By movement of this atom through all possible points, its valence-sum contour map can be displayed. Parameters of the bond-valence model are available and may be modified. The program was tested in a number of cases and two examples of applications are reported: (i) finding probable atom sites in crystal structures; (ii) displacive and order–disorder phase transition mechanisms, analysing steric effects.

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AC conductivity and dielectric behavior of high-temperature form of copper silver phosphate

Ionics ◽

10.1007/s11581-014-1362-2 ◽

2015 ◽

Vol 21 (7) ◽

pp. 1973-1982 ◽

Cited By ~ 5

Author(s):

S. Ouled Mansour ◽

B. Louati ◽

K. Guidara

Keyword(s):

High Temperature ◽

Ac Conductivity ◽

Dielectric Behavior ◽

Silver Phosphate ◽

Temperature Form ◽

High Temperature Form

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SUBSTITUTION EFFECT IN Pr-DOPED YBCO

International Journal of Modern Physics B ◽

10.1142/s0217979206034893 ◽

2006 ◽

Vol 20 (20) ◽

pp. 2899-2907

Author(s):

L. ZHANG ◽

M. WANG ◽

Y. Y. XU

Keyword(s):

Rietveld Refinement ◽

Reference System ◽

Structural Changes ◽

Substitution Effect ◽

Bond Valence ◽

X Ray Diffraction ◽

Dc Magnetization ◽

X Ray ◽

Bond Lengths ◽

Bond Valence Sum

A series of samples of Y 1-x Pr x Ba 2 Cu 3 O y ( YPrBCO ) with 0.05 ≤ x ≤ 0.6 was synthesized and characterized by DC magnetization, X-ray diffraction (XRD), and Rietveld refinement. It is found that besides Pr substitution for Y , a part of Pr substituted for Ba in YBa 2 Cu 3 O y (YBCO), and the amount of Pr in the Y and Ba positions, respectively, is estimated by the refinement with the help of bond valence sum (BVS) calculation. By comparing the correlation of structural changes such as Ba-O (4) and Cu (1, 2)- O (4) bond lengths and superconductivity between our system with the reference system where Pr just replaces Y , structural evidences are found to explain Pr substitution for Ba suppresses Tc more strongly than that for Y .

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