Fundamental mechanism of BCC-FCC phase transition from a constructed PdCu potential through molecular dynamics simulation

Wei, W.; Liu, L.C.; Gong, Hai; Song, Min; Chang, Ming Xian; Chen, D.C.

doi:10.1016/j.commatsci.2018.12.037

“…The embedded atom method (EAM) has been well regarded as one of the most realistic nbody potentials, and has been widely used to reproduce physical properties of transition metals and alloys [30,[36][37][38][39][40]. In this respect, three EAM potentials of W-Cu have been already published in the litera ture by the following authors, i.e.…”

Section: Construction Of An N-body W-cu Potentialmentioning

confidence: 99%

Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed n-body W–Cu potential

Wei

¹

,

Chen

²

,

Gong

³

et al. 2019

J. Phys.: Condens. Matter

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An n-body W–Cu potential is constructed under the framework of the embedded-atom method by means of a proposed function of the cross potential. This W–Cu potential is realistic to reproduce mechanical property and structural stability of WCu solid solutions within the entire composition range, and has better performances than the three W–Cu potentials already published in the literature. Based on this W–Cu potential, molecular dynamics simulation is conducted to reveal the mechanical property and dislocation evolution of the bilayer structure between pure W and W0.7Cu0.3 solid solution. It is found that the formation of the interface improves the strength of the W0.7Cu0.3 solid solutions along tensile loading perpendicular to the interface, as the interface impedes the evolution of the dislocation lines from the W0.7Cu0.3 solid solutions to the W part. Simulation also reveals that the interface has an important effect to significantly reduce the tensile strength and critical strain of W along the tensile loading parallel to the interface, which is intrinsically due to the slip of the edge or screw dislocations at low strains as a result of the lattice mismatch.

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“…Further investigation is necessary to clarify the relationship between the phase transformation and induced plastic deformation, and it is concluded that the validity of the present model is verified. In addition, we have also reported microstructural Very recently, an interesting study on the transformation mechanism between the bcc and fcc structures for a binary-alloy system was reported [24], where the transformation is initiated at the two-phase boundary and progresses based on the NW relationship. Further modeling combined with these models will lead to complete clarification of the transformation and induced plastic behavior.…”

Section: Resultsmentioning

confidence: 90%

Comparison of Textural Characteristics of Ceria Solids Prepared via Triton X Reverse Micelles and in Situ Synthesized Ce(OiPr)4 and Ce(OiPr) 3 Precursors

Paschalidou¹,

Theocharis²

2019

MSA

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Molecular dynamics simulations of the phase transformation from bodycentered-cubic (bcc) to face-centered-cubic (fcc) structures were performed. A Morse-type function was applied, and the parameters were determined so that both fcc and bcc structures were stable for the perfectcrystal model. When the fcc structure was superior to the bcc structure, the bcc model transformed to fcc. Two mechanisms, based on the Bain and Nishiyama-Wasserman (NW) relationships, were considered. Then, point or linear lattice defects, i.e., randomly scattered or regularly aligned vacancies, were introduced. Consequently, bcc models tended to transform to an fcc structure, whereas fcc models remained stable. The transformation process was also investigated in detail. BCC-to-FCC transformation is often considered as a homogeneous process based on changes in the axis lengths, and such a process was observed for the perfectcrystal model. Conversely, for the defect models, local heterogeneous deformation patterns, including cylindrical domain and planar interface formation, were observed. These behaviors are considered to be related to plastic deformation during phase transformation, and the validity of the presented model for further investigation was confirmed.

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“…Different types of lattice defects, such as cylindrical domain formation and planar defects, were also generated during phase transformation, which might result in the initiation of plastic deformation. Further investigation is necessary to clarify the relationship between the phase transformation and induced plastic deformation, and it is concluded that the validity of the Very recently, an interesting study on the transformation mechanism between the bcc and fcc structures for a binary-alloy system was reported [24], where the transformation is initiated at the two-phase boundary and progresses based on the NW relationship. Further modeling combined with these models will lead to complete clarification of the transformation and induced plastic behavior.…”

Section: Resultsmentioning

confidence: 99%

A Molecular Dynamics Study on the Effects of Lattice Defects on the Phase Transformation from BCC to FCC Structures

Uehara¹

2019

MSA

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Molecular dynamics simulations of the phase transformation from bodycentered-cubic (bcc) to face-centered-cubic (fcc) structures were performed. A Morse-type function was applied, and the parameters were determined so that both fcc and bcc structures were stable for the perfectcrystal model. When the fcc structure was superior to the bcc structure, the bcc model transformed to fcc. Two mechanisms, based on the Bain and Nishiyama-Wasserman (NW) relationships, were considered. Then, point or linear lattice defects, i.e., randomly scattered or regularly aligned vacancies, were introduced. Consequently, bcc models tended to transform to an fcc structure, whereas fcc models remained stable. The transformation process was also investigated in detail. BCC-to-FCC transformation is often considered as a homogeneous process based on changes in the axis lengths, and such a process was observed for the perfectcrystal model. Conversely, for the defect models, local heterogeneous deformation patterns, including cylindrical domain and planar interface formation, were observed. These behaviors are considered to be related to plastic deformation during phase transformation, and the validity of the presented model for further investigation was confirmed.

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Fundamental mechanism of BCC-FCC phase transition from a constructed PdCu potential through molecular dynamics simulation

Cited by 26 publications

References 40 publications

Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed n-body W–Cu potential

Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed n-body W–Cu potential

Comparison of Textural Characteristics of Ceria Solids Prepared via Triton X Reverse Micelles and <i>in Situ</i> Synthesized Ce(O<sup>i</sup>Pr)<sub>4</sub> and Ce(O<sup>i</sup>Pr) <sub>3</sub> Precursors

A Molecular Dynamics Study on the Effects of Lattice Defects on the Phase Transformation from BCC to FCC Structures

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Fundamental mechanism of BCC-FCC phase transition from a constructed PdCu potential through molecular dynamics simulation

Cited by 26 publications

References 40 publications

Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed n-body W–Cu potential

Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed n-body W–Cu potential

Comparison of Textural Characteristics of Ceria Solids Prepared via Triton X Reverse Micelles and &lt;i&gt;in Situ&lt;/i&gt; Synthesized Ce(O&lt;sup&gt;i&lt;/sup&gt;Pr)&lt;sub&gt;4&lt;/sub&gt; and Ce(O&lt;sup&gt;i&lt;/sup&gt;Pr) &lt;sub&gt;3&lt;/sub&gt; Precursors

A Molecular Dynamics Study on the Effects of Lattice Defects on the Phase Transformation from BCC to FCC Structures

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Resources

About

Comparison of Textural Characteristics of Ceria Solids Prepared via Triton X Reverse Micelles and <i>in Situ</i> Synthesized Ce(O<sup>i</sup>Pr)<sub>4</sub> and Ce(O<sup>i</sup>Pr) <sub>3</sub> Precursors