Molecular deformation response of portlandite under compressive loading

被引：4
作者：
Sarkar, Prodip Kumar [1 ]
Mitra, Nilanjan [1 ,2 ]
机构：
[1] IIT Kharagpur, Dept Civil Engn, Kharagpur 721302, W Bengal, India
[2] IIT Kharagpur, Ctr Theoret Studies, Kharagpur 721302, W Bengal, India
来源：
CONSTRUCTION AND BUILDING MATERIALS | 2021年 / 274卷
关键词：
Molecular dynamics; Reactive force field; Uniaxial compression; Biaxial compression; Triaxial compression;
D O I：
10.1016/j.conbuildmat.2020.122020
中图分类号：
TU [建筑科学];
学科分类号：
0813 ;
摘要：
Portlandite is an important naturally available mineral and also an important component of hydrated cement. The mineral is subjected to uniaxial, equi-biaxial, equi-triaxial compressive loading at molecular level. Changes in the stress-strain plots for different types of compressive loading have been presented in this manuscript along with explanations from deformations of the molecular structure. Changes in bond order and partial atomic charges have also been calculated and related to the stress-strain curves observed for different compressive loading situations. It should be noted that this change in partial atomic charges have not been highlighted for the reactive potentials in any previous publications. (C) 2020 Elsevier Ltd. All rights reserved.
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页数：11
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