Study of surface cell Madelung constant and surface free energy of nanosized crystal grain

Wei Jia Zhang; Tian Min Wang; Ai Lun Rong; Min Cui

doi:10.1088/1009-1963/15/4/007

Study of surface cell Madelung constant and surface free energy of nanosized crystal grain

Wei Jia Zhang
, Tian Min Wang
, Ai Lun Rong
, Min Cui

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth. A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation. New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized-crystal-grain TiO₂ and the surface electrostatic energy(absolute value) of nanosized-crystal-grain α-Al₂O ₃ are found to be the biggest among all the crystal grains including those of other species.

Original language	English
Pages (from-to)	692-696
Number of pages	5
Journal	Chinese Physics
Volume	15
Issue number	4
DOIs	https://doi.org/10.1088/1009-1963/15/4/007
State	Published - 1 Apr 2006
Externally published	Yes

Keywords

Madelung constant
Nanosized crystal grain
Surface free energy

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10.1088/1009-1963/15/4/007

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title = "Study of surface cell Madelung constant and surface free energy of nanosized crystal grain",

abstract = "Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth. A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation. New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy(absolute value) of nanosized-crystal-grain α-Al2O 3 are found to be the biggest among all the crystal grains including those of other species.",

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doi = "10.1088/1009-1963/15/4/007",

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TY - JOUR

T1 - Study of surface cell Madelung constant and surface free energy of nanosized crystal grain

AU - Zhang, Wei Jia

AU - Wang, Tian Min

AU - Rong, Ai Lun

AU - Cui, Min

PY - 2006/4/1

Y1 - 2006/4/1

N2 - Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth. A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation. New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy(absolute value) of nanosized-crystal-grain α-Al2O 3 are found to be the biggest among all the crystal grains including those of other species.

AB - Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth. A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation. New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy(absolute value) of nanosized-crystal-grain α-Al2O 3 are found to be the biggest among all the crystal grains including those of other species.

KW - Madelung constant

KW - Nanosized crystal grain

KW - Surface free energy

UR - https://www.scopus.com/pages/publications/33645662448

U2 - 10.1088/1009-1963/15/4/007

DO - 10.1088/1009-1963/15/4/007

M3 - Article

AN - SCOPUS:33645662448

SN - 1009-1963

VL - 15

SP - 692

EP - 696

JO - Chinese Physics

JF - Chinese Physics

IS - 4

ER -

Study of surface cell Madelung constant and surface free energy of nanosized crystal grain

Abstract

Keywords

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