Molecular Dynamics Simulations of Silicon Carbide, Boron Nitride and Silicon for Ceramic Matrix Composite Applications

Aluko, Olanrewaju ; Pineda, Evan J ; Ricks, Trenton M ; Arnold, Steven M

关键词: AMORPHOUS MATERIALS;    BORON NITRIDES;    CERAMIC MATRIX COMPOSITES;    COATING;    CRYSTALLINITY;    DENSITY FUNCTIONAL THEORY;    ELASTIC PROPERTIES;    FIELD THEORY (PHYSICS);    HIGH TEMPERATURE;    IRRADIATION;    MECHANICAL PROPERTIES;    MODULUS OF ELASTICITY;    MOLECULAR DYNAMICS;    MORPHOLOGY;    NANOWIRES;    SILICON CARBIDES;    THERMODYNAMICS;   

RP-ID  :  NASA/TM-2019-220305,E-19725,GRC-E-DAA-TN67575

学科分类：材料科学（综合）

美国|英语

来源: NASA Technical Reports Server

【 摘 要 】

A comprehensive computational molecular dynamics study is presented for crystalline α-SiC (6H, 4H, and 2H SiC), β-SiC (3C SiC), layered boron nitride, amorphous boron nitride and silicon, the constituent materials for high-temperature SiC/SiC compositions. Large-scale Atomic/Molecular Parallel Simulator software package was used. The Tersoff Potential force field was utilized to evaluate their mechanical characteristics of most of the materials, and the Reax force field was used to model silicon when the Tersoff Potential did not provide accurate results. Their mechanical behaviors were evaluated at a strain rate of 10(exp 7)/s and the results agree with the experimental data in the literature. The results are foundational for linking constituent behavior to composite performance, particularly when test data is unavailable or suspect.