Molecular dynamics modeling of crack propagation in titanium alloys by using an experiment-based Monte Carlo model

Zeng, Xiangguo; Han, Tixin; Guo, Yang; Wang, Fang

doi:10.1016/j.engfracmech.2017.12.012

Cited by 19 publications

(2 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Compared with BCC and FCC metallic materials, deformation mechanisms in HCP materials are more complex. Though a limited number of studies have reported on the crack propagation behavior of titanium under monotonic loading, [22][23][24][25] there is a notable absence of MD investigations specifically addressing its crack propagation behavior under cyclic loading. Consequently, this study has been undertaken to fill this gap, aiming to elucidate the influences of various loading conditions on the fatigue crack propagation behavior of single-crystal titanium containing a prismatic crack using MD simulations.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of effects of loading parameters on fatigue crack growth behavior in titanium single crystal

Liu,

Chang,

et al. 2024

Fatigue Fract Eng Mat Struct

View full text Add to dashboard Cite

The fatigue crack growth behavior in single‐crystal titanium with a prismatic crack was simulated using molecular dynamics (MD) considering the effects of applied temperature, strain ratio, and strain rate. The results indicate that the material exhibits transient cyclic hardening behavior and dominant cyclic softening behavior. The peak tensile stress decreases with increasing temperature or decreasing strain rate. The deformation mechanism for crack growth involves prismatic dislocation emission and the formation of vacancy defects at different loading conditions. Deformation twinning occurs at the highest temperature, and a secondary crack emerges at the highest strain rate. The Mises stress concentration at the twin boundary and the coalescence between the initial and secondary cracks may accelerate crack propagation. The ΔJ shows good linear relationships with fatigue crack growth rate (FCGR), indicating that ΔJ possesses the potential to assess fatigue crack growth behavior at the atomic scale for ductile metallic materials.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of effects of loading parameters on fatigue crack growth behavior in titanium single crystal

Liu,

Chang,

et al. 2024

Fatigue Fract Eng Mat Struct

View full text Add to dashboard Cite

show abstract

“…Molecular modeling involves the use of theoretical calculation methods (Bošnjaković-Pavlović et al, 2019) (molecular mechanics, molecular dynamics, ab-initio or semi-empirical quantum mechanics (Wormald and Hawari, 2017), ...) to determine the graphical representation of the geometry or the configuration of the molecule atoms (Barabaś et al, 2019) and to evaluate the physicochemical properties of the studied molecule (Lecerf et al, 2019). Molecular modeling associated with an infographic representation of stereochemistry makes it possible to interpret physico-chemical phenomena (Rasmussen et al, 2018), to suggest new experiments and thus to analyze results in a more critical way than the experiments conventionally used (Zeng et al, 2018), but these two purely theoretical approaches or experimental are complementary.…”

Section: Introductionmentioning

confidence: 99%

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

Kanouni¹,

Benguerba²

2019

Current Research in Bioinformatics

View full text Add to dashboard Cite

The solubility of a drug in water or in the blood represents the most desired parameter in medicine. Our aim is to obtain molecules with properties more effective than those of metoclopramide. In this work, two molecules with high solubility are constructed. Metoclopramide (a benzamide derivative) is a dopamine receptor antagonist used as an antiemetic drug. Its solubility in water is 200 mg/L at 25°C. In this work, we will develop two other molecules that have the same therapeutic activity of metoclopramide with a higher solubility in water, therefore in the blood, without affecting the other properties. The two molecules developed by molecular modeling with a chemical modification of the OH group of metoclopramide have a high solubility: approximately 3 times and 8 times that of metoclopramide. For the other physicochemical properties, there is a great similarity between the molecules. Thus, the two proposed molecules will have antiemetic activity, the second molecule will be more favorable because of its higher solubility and the number of HBA and HBD.

show abstract

Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag34-Cu33-Ni33)

Safaltın

Gürmen

2020

Computational Materials Science

View full text Add to dashboard Cite

Molecular dynamics modeling of crack propagation in titanium alloys by using an experiment-based Monte Carlo model

Cited by 19 publications

References 32 publications

Molecular dynamics simulation of effects of loading parameters on fatigue crack growth behavior in titanium single crystal

Molecular dynamics simulation of effects of loading parameters on fatigue crack growth behavior in titanium single crystal

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag34-Cu33-Ni33)

Contact Info

Product

Resources

About