Effects of h-BN additives on tensile mechanical behavior of Fe matrix: A molecular dynamics study

Wang, Minggang; Wang, Fazhan; Zhang, Jingcheng; Wang, Hongbo; Wang, Yipan; Wang, Hong

doi:10.1016/j.commatsci.2023.112136

Cited by 10 publications

(3 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is assumed that Bi nanoparticles are spheres with a radius of 15 Å and sphere centers of (110 Å, 60 Å, 60 Å), but since bismuth has a crystal structure of A7, it is difficult to model it directly with LAMMPS [30] software, therefore the cif file of Bi was downloaded from the Open Crystal Database (COD) and modeled using ATOMSK [31] software. The atoms in the designated spherical regions of the single-crystal iron matrix material are then removed and replaced with Bi atoms, which is the modeling method cited in the published article [32]. The drawing die contains a total of 45,140 atoms and is made of diamond with a lattice constant of 3.567 Å.…”

Section: Model Parameters and Calculation Conditionsmentioning

confidence: 99%

Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study

Chen,

Wang,

et al. 2024

Phys. Scr.

Self Cite

View full text Add to dashboard Cite

This paper investigates the effects of bismuth nanoparticles on the mechanical properties and microstructure evolution of single-crystal iron matrix materials during the drawing process using molecular dynamics methods, and also explores the effects of different drawing speeds and loading methods on the drawing process. The results show that the incorporation of bismuth nanoparticles has a significant effect on the axial drawing force, dislocation, shear strain and crystal evolution during the drawing process. When the bismuth nanoparticles started to deform under the action of drawing force, the atomic shear strain and crystal evolution were concentrated around them, which hindered the generation of dislocations and led to the reduction of their axial drawing force. In addition, the degree of atomic shear strain and crystal evolution increases with the increase of drawing speed, leading to work hardening of the material, and thus increasing the axial drawing force. Finally, when the loading mode is positioned at the rear end, shear strain becomes more concentrated around the bismuth nanoparticles, hindering dislocation generation and increasing the material's hardness and axial drawing force. This study is important for understanding the mechanism of bismuth nanoparticles on the iron matrix of single-crystal during the drawing process.

show abstract

Section: Model Parameters and Calculation Conditionsmentioning

confidence: 99%

Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study

Chen,

Wang,

et al. 2024

Phys. Scr.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Previous researchers have primarily relied on experimental methods to investigate the evolution of microstructure and performance of pearlite steel wires during cold drawing, but these methods are unable to separately examine the influence of cementite structure transformation on the mechanical properties of pearlite [1][2][3][4]. Molecular dynamics (MD), as a simulation research method, provides a unique opportunity to study material properties under desired conditions [8,9]. In MD simulations, the creation and deformation of these specific structures are relatively straightforward.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study on the effect of cementite structure on the mechanical properties of pearlite

Zhang,

Chen,

Sun

2024

Phys. Scr.

View full text Add to dashboard Cite

The effect of cementite structure on the mechanical properties of pearlite were investigated using molecular dynamics simulations. Three types of cementite structures were considered: single crystal, nanocrystalline, and a mixture of nanocrystalline and amorphous structures. The study found that regardless of the cementite structure, the ferrite phase in the pearlite exhibited plastic deformation first due to the activation of its internal {112} <111> slip system during tensile loading, resulting in macroscopic yielding of the pearlite. However, the difficulty of plastic deformation in the ferrite phase varied with different cementite structures. Compared to the other two types of cementite structures, the ferrite phase in the pearlite containing single crystal cementite exhibited the most difficult plastic deformation, leading to the highest peak stress. As the strain increased, the plastic deformation in the ferrite transferred through the ferrite-cementite interface to the cementite. After the plastic deformation transferred to the cementite, the different cementite structures exhibited distinct mechanical responses: the single crystal cementite structure experienced cleavage fracture, the nanocrystalline cementite structure underwent plastic deformation induced by grain boundary slip, while the nanocrystalline-amorphous mixture cementite structure showed shear deformation in the amorphous cementite and plastic deformation induced by grain boundary slip in the nanocrystalline cementite. Due to the influence of cementite mechanical response mechanism, the flow stress of the pearlite was minimal when the cementite in the pearlite were in single crystal structure. The study also revealed that when the cementite was in nanocrystalline structure, the flow stress of pearlite decreases with the grain size decreasing from 4.25 nm to 2.68 nm. When the cementite is a mixture of nanocrystalline and amorphous structure, the flow stress of pearlite decreases as the thickness of amorphous layer increases from 1 nm to 2 nm.

show abstract

“…Zhang et al [16] studied the impact of Bi inclusions on the mechanical properties of nano-polycrystalline iron under uniaxial tensile load. Wang et al [17] investigated the mechanism of the influence of h-BN size, strain rate and tensile direction on the tensile mechanical properties of h-BN-containing intercalated iron matrix. Chen et al [18] significantly improved the mechanical properties of Bi -containing free-cutting steel by adjusting its chemical composition and the contents of various elements.…”

Section: Introductionmentioning

confidence: 99%

Effect of Bi content and temperature on the shear mechanical properties of Fe-Bi nanocomposites: a molecular dynamics study

Li,

Wang,

et al. 2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

In this study, the effects of Bi content and temperature on the mechanical properties of Fe-Bi nanocomposites were investigated using molecular dynamics simulation. The research reveals that the nanocomposite's shear strength reaches a peak of 3.785 GPa at a Bi content of 0.15%, attributed to the impediment of dislocation movement by twin boundaries during shearing, resulting in a dynamic "Hall-Petch" effect and exceptional shear performance of the material. The abundant twinning induced around Bi phase inclusions introduces orientational disparities within the crystal, leading to grain misalignments, with dislocations in the grains slipping near the twin boundaries. In the nanocomposites, <100>dislocations merely act as initial sites for reactions, reducing their impact on the material's strength and fracture behavior. The maximum stress decreases with increasing temperature while the magnitude of atomic transformations increases. The proportion of atoms at grain boundaries is higher at higher temperatures, and the arrangement of atoms at grain boundaries is more complex. At a temperature of 100K, the dislocation density is highest with the smallest variation, forming a reinforced region within the material. The above results have significant implications for the design of environmentally friendly Bi-containing free-cutting steels.

show abstract

Effects of h-BN additives on tensile mechanical behavior of Fe matrix: A molecular dynamics study

Cited by 10 publications

References 31 publications

Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study

Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study

Molecular dynamics study on the effect of cementite structure on the mechanical properties of pearlite

Effect of Bi content and temperature on the shear mechanical properties of Fe-Bi nanocomposites: a molecular dynamics study

Contact Info

Product

Resources

About