Extending the rule of mixture to the sub unit-cell level

被引：10

作者：

Baben, Moritz To ^{[1
]}

Music, Denis ^{[1
]}

Emmerlich, Jens ^{[1
]}

Schneider, Jochen M. ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, D-52074 Aachen, Germany

来源：

SCRIPTA MATERIALIA | 2011年 / 65卷 / 08期

关键词：

Materials design; Elastic behavior; Nanocomposite; Ab initio calculation; Density functional theory (DFT); ELASTIC PROPERTIES; BULK MODULUS; ELECTRONIC-STRUCTURE; YOUNGS MODULUS; TEMPERATURE; ALGORITHM; CRYSTAL;

D O I：

10.1016/j.scriptamat.2011.07.020

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

An extension of the rule of mixture (ROM) to the sub unit-cell level is reported. This approach-which was tested for MAX and MnAl4C3+n phases-provides a reliable estimate of the bulk moduli of single phases with layered crystal structure based on the calculated moduli of the constituents. Based on the ROM, density functional theory combinatorics is developed, reducing the calculation time for elastic properties by some orders of magnitude. This is a significant step towards knowledge-based materials design since elastic properties can be predicted based on an efficient high-throughput methodology. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：735 / 738

页数：4

共 43 条

[1] Simulation of Young's modulus of single-walled carbon nanotubes by molecular dynamics [J].