Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading

In the current study, molecular dynamics (MD) simulations were performed to study the pressure dependence of the structural and mechanical properties of single-crystal tungsten. The results show that single-crystal tungsten possesses noteworthy high-pressure stability and exhibits linear lattice contraction with increasing external pressure. Consistent with the results of the performed experiments, the predicted elastic moduli, including Young’s modulus, shear modulus, and bulk modulus, as well as Poisson’s ratio and Pugh’s modulus ratio, show a clear increasing trend with the increase in pressure. Under uniaxial tensile loading, the single-crystal tungsten at high pressures experiences a phase transition from BCC to FCC and other disordered structures, which results in a stripe-like morphology in the tungsten crystal. These results are expected to deepen our understanding of the high-pressure structural and mechanical behaviors of tungsten materials.

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Investigation on mechanical properties of nanofoam aluminum single crystal: using the method of molecular dynamics simulation

Applied Physics A ◽

10.1007/s00339-020-04105-0 ◽

2020 ◽

Vol 126 (12) ◽

Author(s):

Maryam Mikelani ◽

Masoud Panjepour ◽

Aboozar Taherizadeh

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Single Crystal ◽

Dynamics Simulation ◽

Aluminum Single Crystal ◽

Method Of Molecular Dynamics

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Estimation of Mechanical Properties under Cyclic Loading Using Molecular Dynamics Simulation

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2003.16.493 ◽

2003 ◽

Vol 2003.16 (0) ◽

pp. 493-494

Author(s):

Kenji NISHIMURA ◽

Noriyuki MIYAZAKI

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Cyclic Loading ◽

Dynamics Simulation

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Quasicontinuum Simulation of Uniaxial Tension of Single Crystal Copper Nanowire

Materials Science Forum ◽

10.4028/www.scientific.net/msf.694.200 ◽

2011 ◽

Vol 694 ◽

pp. 200-204

Author(s):

Xing Lei Hu ◽

Ying Chun Liang ◽

Jia Xuan Chen ◽

Hong Min Pen

Keyword(s):

Mechanical Properties ◽

Finite Element Method ◽

Molecular Dynamics ◽

Finite Element ◽

Single Crystal ◽

Size Effects ◽

Tension Test ◽

Quasicontinuum Method ◽

Single Crystal Copper ◽

Copper Nanowire

Quasicontinuum simulations of tension test of single crystal copper nanowire are performed to analyze deformation mechanism of tension process and size effects of mechanical properties. New tension models of nanowire are constructed by using quasicontinuum method, which has combined molecular dynamics and finite element method. Tension processes of three different length nanowires without notches and those with notches are simulated. Yield strength and elastic modulus are calculated according to the obtained load-displacement curves. Finally, the results show that the mechanical properties of copper nanowire have obvious size effect and the notches have obvious influence on the mechanical properties.

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