scholarly journals Molecular Dynamics Simulation of Structural Characterization of Elastic and Inelastic Deformation in ZrCu Metallic Glasses

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Shidong Feng ◽  
Li Qi ◽  
Gong Li ◽  
Riping Liu
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glass ◽  
Metallic Glasses ◽  
Inelastic Deformation ◽  
Dynamics Simulation ◽  
Glass Model ◽  
Deformation Behaviors ◽  
Loading And Unloading ◽  
Elastic Stage

The nanoscopic deformation behaviors in a ZrCu metallic glass model during loading-unloading process under uniaxial compression have been analyzed on the basis of the molecular dynamics (MD). The reversible degree of shear origin zones (SOZs) is used as the structural indicator to distinguish the elastic deformation and inelastic deformation of ZrCu metallic glass at the atomic level. We find that the formation of SOZs is reversible at the elastic stage but irreversible at the inelastic stage during the loading and unloading processes. At the inelastic stage, the full-icosahedra fraction in SOZs is quickly reduced with increased strain and the decreasing process is also irreversible during the unloading processes.

scholarly journals Dynamic characterization of Cu–Zr binary bulk metallic glasses: A molecular dynamics study

2017 ◽  
Vol 95 (12) ◽  
pp. 1189-1193
Author(s):  
Muhammad Imran ◽  
Fayyaz Hussain ◽  
Saba Altaf ◽  
Abdul Rehman ◽  
M. Arshad Javid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glasses ◽  
Compressive Loading ◽  
Bulk Metallic Glasses ◽  
Constant Strain Rate ◽  
Anomalous Behavior ◽  
Dynamics Simulation ◽  
Embedded Atom ◽  
Embedded Atom Method Potential

In the present study, a molecular dynamics simulation employing embedded atom method potential is performed to investigate the formation and characterization of CuZr bulk metallic glasses (BMGs). To elucidate the effect of component concentration of three samples of BMGs including Cu25Zr75, Cu50Zr50, and Cu75Zr25 that are formed by melt quenching. The local structure of BMGs is analyzed by means of radial distribution function and local atomic number density, ρ. The mechanical behavior of three compositions is investigated using uniaxial compressive loading at a constant strain rate. It is revealed from the results that yield strength increases with increasing Cu concentration. Thermal expansion of CuZr BMGs is examined and variation in length and volume is measured. The analysis revealed that Cu25Zr75, and Cu50Zr50 exhibited the typical expansion behavior while Cu75Zr25 showed an anomalous behavior.

Characterization of the deformation behaviors under uniaxial stress for bicontinuous nanoporous amorphous alloys

2022 ◽  
Author(s):  
Yuhang Zhang ◽  
Jiejie Li ◽  
Yiqun Hu ◽  
Suhang Ding ◽  
Fuying Du ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Alloys ◽  
Uniaxial Stress ◽  
Dynamics Simulation ◽  
Deformation Mechanisms ◽  
Deformation Behaviors

The mechanical properties and deformation mechanisms of bicontinuous Cu50Zr50 amorphous alloys are investigated via molecular dynamics simulation.

Investigation on Cutting Force and Temperature of Cutting Cu50Zr50 Metallic Glass by Molecular Dynamics Simulation

2015 ◽  
Vol 667 ◽  
pp. 88-94 ◽  
Author(s):  
Y. Zhao ◽  
Xun Li Wei ◽  
Yan Zhang ◽  
Feng He Wu ◽  
De Hong Huo
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Metallic Glass ◽  
Cutting Force ◽  
Metallic Glasses ◽  
Machining Process ◽  
Dynamics Simulation ◽  
Maximum Temperature ◽  
Material Deformation

Metallic glasses have a variety of excellent properties compared with the majority of conventional crystalline alloys, and have a broad application prospects in the military, aerospace and sports equipment. Cutting, as an efficient and high-precision machining process, is expected to be an important processing method for metallic glasses. Currently, investigation on cutting metallic glasses is in a nascent stage. Although the machining precision of several tens of nanometers has been achieved, its cutting mechanism remains unclear. In this paper, a molecular dynamics simulation of orthogonal nanometric cutting of metallic glass Cu50Zr50 was carried out.The material deformation, cutting force, and workpiece temperature distribution were studied at microscopic scale. It is found that the deformation accumulation first occurred on the tool rake face. Then with the cutting progressing, materials underwent stable plastic deformation in the shear zone. Analysis on cutting force shows that in the initial material deformation process the cutting force increases rapidly until the cutting process is stabilized, , and then it is reduced to a stable value. Finally, the temperature change of the workpiece during cutting was calculated, and the result shows that the maximum temperature reaches the glass transition temperature. Further, the radial distribution function analysis of workpiece was used to confirm the occurrence of the glass transition.

Molecular dynamics simulation study on characterization of bis(triethoxysilyl)-ethane and bis(triethoxysilyl)ethylene derived silica-based membranes

2013 ◽  
Vol 51 (25-27) ◽  
pp. 5248-5253 ◽  
Author(s):  
Takashi Shimoyama ◽  
Tomohisa Yoshioka ◽  
Hiroki Nagasawa ◽  
Masakoto Kanezashi ◽  
Toshinori Tsuru
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation

scholarly journals A method to construct the dynamic landscape of a bio-membrane with experiment and simulation

2022 ◽  
Vol 13 (1) ◽  
Author(s):  
Albert A. Smith ◽  
Alexander Vogel ◽  
Oskar Engberg ◽  
Peter W. Hildebrand ◽  
Daniel Huster
Keyword(s):  
Molecular Dynamics ◽  
Nmr Relaxation ◽  
Dynamics Simulation ◽  
Comprehensive Description ◽  
Correlation Times ◽  
Wide Range ◽  
Dynamic Landscape ◽  
C Nmr ◽  
Analysis Of Motion

AbstractBiomolecular function is based on a complex hierarchy of molecular motions. While biophysical methods can reveal details of specific motions, a concept for the comprehensive description of molecular dynamics over a wide range of correlation times has been unattainable. Here, we report an approach to construct the dynamic landscape of biomolecules, which describes the aggregate influence of multiple motions acting on various timescales and on multiple positions in the molecule. To this end, we use 13C NMR relaxation and molecular dynamics simulation data for the characterization of fully hydrated palmitoyl-oleoyl-phosphatidylcholine bilayers. We combine dynamics detector methodology with a new frame analysis of motion that yields site-specific amplitudes of motion, separated both by type and timescale of motion. In this study, we show that this separation allows the detailed description of the dynamic landscape, which yields vast differences in motional amplitudes and correlation times depending on molecular position.

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