On the vineyard formula for the pre-exponential factor in the Arrhenius law

被引：17

作者：

Maslov, M. M. ^{[1
]}

Openov, L. A. ^{[1
]}

Podlivaev, A. I. ^{[1
]}

机构：

[1] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia

来源：

PHYSICS OF THE SOLID STATE | 2014年 / 56卷 / 06期

基金：

俄罗斯基础研究基金会;

关键词：

THERMAL-STABILITY; KINETIC STABILITY; FULLERENE C-46; C-60; CUBANE; BUCKMINSTERFULLERENE; DEPENDENCE; SIMULATION; LIFETIME; DYNAMICS;

D O I：

10.1134/S1063783414060250

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

By using the example of several typical thermally activated processes in atomic clusters, organic molecules, and nanostructures, it has been shown that calculations of the corresponding pre-exponential factors in the Arrhenius law according to the Vineyard formula are in good agreement with the molecular dynamics simulation data for temperature dependences of characteristic times of these processes. This "static" approach (together with the determination of the activation energy through the examination of the potential energy hypersurface) provides information on kinetic characteristics of the system without resorting to numerical simulation of the time evolution, which requires large computer resources.

引用

页码：1239 / 1244

页数：6

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