Mechanical Properties of All MoS_(2) Monolayer Heterostructures:Crack Propagation and Existing Notch Study  

作　　者：Reza Khademi Zahedi Naif Alajlan Hooman Khademi Zahedi Timon Rabczuk 

机构地区：[1]Institiute of Structural Mechanics,Bauhaus-Universit鋞Weimar,Weimar,99423,Germany [2]Department of Computer Engineering,King Saud University,Riyadh,Saudi Arabia [3]Mechanical Engineering Department,Islamic Azad University,North Tehran Branch,Iran

出　　处：《Computers, Materials & Continua》2022年第3期4635-4655,共21页计算机、材料和连续体（英文）

基　　金：The authors extend their appreciation to the Distinguished Scientist Fellowship Program(DSFP)at King Saud University for funding this work.

摘　　要：The outstanding thermal,optical,electrical and mechanical properties of molybdenum disolphide(MoS_(2))heterostructures make them exceptional candidates for an extensive area of applications.Nevertheless,despite considerable technological and academic interest,there is presently a fewinformation regarding the mechanical properties of these novel two-dimensional(2D)materials in the presence of the defects.In thismanuscript,we performed extensive molecular dynamics simulations on pre-cracked and pre-notched all-molybdenum disolphide(MoS_(2))heterostructure systems using ReaxFF force field.Therefore,we study the influence of several central-crack lengths and notch diameters on the mechanical response of 2H phase,1T phase and composite 2H/1T MoS_(2) monolayers with different concentrations of 1T phase in 2H phase,under uniaxial tensile loading at room temperature.Our ReaxFF models reveal that larger cracks and notches decrease the strength of all 2D MoS_(2) single-layer heterostructures.Additionally,for all studied crack and notch sizes,2H phase of MoS_(2) films exhibits the largest strength.Maximum tensile stress of composite 2H/1T MoS_(2) nanosheet with different concentrations are higher than those for the equivalent 1T phase,which implies that the pre-cracked composite structure is remarkably stronger than the equivalent 1T phase.The comparison of the results for cracked and notched all-MoS_(2) nanosheet heterostructures reveal that the load bearing capacity of the notched samples of monolayerMoS_(2) are higher than the cracked ones.

关 键 词：Molybdenum disulphide(MoS_(2)) molecular dynamics simulations uniaxial tension cracks NOTCHES 

分 类 号：TB383[一般工业技术—材料科学与工程]