The Mechanical Properties of Skutterudite CoAs3 by Molecular Dynamics (MD) Simulation

来源 :武汉理工大学学报(材料科学版)(英文版) | 被引量 : 0次 | 上传用户:jiangyingzhou
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Skutterudite CoAs3 is a potentially important thermoelectric material. Morse potential is employed here to carry out molecular dynamics simulations of nanobulk CoAs3 at the temperature of 0K. The stress-strain relationships under uniaxial tensile and/or compressive strain are obtained. The elastic modulus, extreme strength and deformation mechanism are studied. The simulation results indicate that nanobulk CoAs3 abruptly ruptures at much higher strain level under tension than conventional bulk CoAs3. Both the extreme stresses under tension and compression are much higher than those of conventional bulk CoAs3.
其他文献
A facile and efficient method has been developed for microencapsulation of metal oxide nanoparticles in polyurea via interfacial polymerization of toluene-2, 4-
The simulation field became essential in designing or developing new casting products and in improving manufacturing processes within limited time, because it c
In this work the microstructure, mechanical properties and wear resistance of Fe-Al based alloys with various al- loying elements were studied. The microstructu
美好乡村建设是新型城镇化建设的重要组成部分,其目的是通过生态、生产和生活“三生”同步发展使人们的生活更美好,人与自然关系更和谐.为此必须做好土地规划,节约利用土地、
On the base of the influence rule of silica fume, slag and fly ash on alkali-silica reaction under the condition of 70℃, the mechanism of the effect of mineral
The Gd2O2CO3:Eu3+ with type-II structure phosphor was successfully synthesized via flux method at 400℃ and their photoluminescence properties in vacuum ultravi
Microstructure strongly influences the mechanical properties of cast iron. By inoculating the melt with proper inoculants, foreign substrates are brought into t
Based on the experimental data of apparent viscosity about semi-solid A356 aluminum alloy,the apparent viscosity model was developed and inserted into a commerc
The phase selection of ternary intermetallic compound τ phase (Mg32 (Al,Zn)49) and φ phase (A12Mg5Zn2) in high zinc magnesium alloys was studied by using scan
The formation mechanism of chunky graphite has been reviewed and studied. The study consisted of a unidirectional solidification method, a small droplet method