Ab initio investigation of native point defects in Mg 24 Y 5

Zheng, Jie; Tian, Xiaobo; Wei, Xiaolin; Shao, Lin; Pan, Xiong-Ze; Tang, Bi‐Yu

doi:10.1016/j.matchemphys.2015.10.012

Materials Chemistry and Physics

2015

DOI: 10.1016/j.matchemphys.2015.10.012

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Ab initio investigation of native point defects in Mg 24 Y 5

Jie Zheng

Xiaobo Tian

Xiaolin Wei

et al.

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Cited by 7 publications

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“…Note: the asterisk( * ) denotes the properties used in the parameterization of the MEAM potential. a Kim et al[21].b Zhang et al[37].c Zheng et al[38]. d Smith et al[36].…”

mentioning

confidence: 99%

Modified embedded-atom method interatomic potential for Mg–Y alloys

Ahmad

Groh

Ghazisaeidi

2018

Modelling Simul. Mater. Sci. Eng.

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An interatomic potential for the Mg–Y binary system is developed within the framework of the second-nearest-neighbor modified embedded-atom method (MEAM) based on a very good MEAM potential for pure Mg. The Mg–Y potential is fitted to a range of key physical properties, either experimental or computed by first-principles methods, including the Y interaction energy with basal and pyramidal stacking faults, and properties of the B2 Mg–Y intermetallic phase. Reasonable agreement is obtained—much better than existing potentials in the literature—but differences remain for subtle but important aspects of Y solutes in Mg. The predictions of the potential for Y misfit volume in Mg, Y solute interactions with the pyramidal II edge dislocation and tension-twin boundary are then compared against recent density functional theory results, and reasonable accuracy is obtained. In light of the spectrum of results presented here, the applicability and limitations of this Mg–Y MEAM potential for investigating various plasticity phenomena in Mg–Y solid solution alloys are carefully discussed.

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“…Note: the asterisk( * ) denotes the properties used in the parameterization of the MEAM potential. a Kim et al[21].b Zhang et al[37].c Zheng et al[38]. d Smith et al[36].…”

mentioning

confidence: 99%

Modified embedded-atom method interatomic potential for Mg–Y alloys

Ahmad

Groh

Ghazisaeidi

2018

Modelling Simul. Mater. Sci. Eng.

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Role of micro-alloying element in dynamic deformation of Mg-Y alloys

Liu,

Guo,

Chen

et al. 2024

International Journal of Mechanical Sciences

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Exploring pentagon-heptagon pair defects in the triangular graphene quantum dots: A computational study

Ghafouri

2016

Materials Chemistry and Physics

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Ab initio investigation of native point defects in Mg 24 Y 5

Cited by 7 publications

References 44 publications

Modified embedded-atom method interatomic potential for Mg–Y alloys

Modified embedded-atom method interatomic potential for Mg–Y alloys

Role of micro-alloying element in dynamic deformation of Mg-Y alloys

Exploring pentagon-heptagon pair defects in the triangular graphene quantum dots: A computational study

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