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• W2499487725 endingPage "065011" @default.
• W2499487725 startingPage "065011" @default.
• W2499487725 abstract "Interatomic potentials for pure Ag and Mg–Ag alloy have been developed in the framework of the second nearest-neighbors modified embedded-atom method (MEAM). The validity and the transferability of the Ag potential were obtained by calculating physical, mechanical, thermal, and dislocation related properties. Since the {1 1 1}-generalized stacking fault energy curves obtained from first-principle calculations was used to develop the Ag potential, the critical resolved shear stress to move screw dislocations in Ag single crystal is in good agreement with the experimental data. By combining the ability of the potential to predict the surface energies with its accuracy in describing dislocation properties, the potential is thought to be a predictive model for analyzing the fracture properties of Ag. In addition, the performance of the potential was tested under dynamics conditions by predicting the melting temperature, where a good agreement with experimental value was found. The Ag-MEAM potential was then coupled to an existing Mg-MEAM potential to describe the properties of the binary system MgAg. While the heat of formation, the elastic constants, and the (1 1 0) γ-surface of the MgAg compound in the B2 phase were used to parameterize the potential, heat of formation for MgAg alloys with different stoichiometry, thermal properties of the B2-MgAg compound, as well as dislocation related properties in B2-MgAg compound were tested to validate the transferability of the potential. The heat of formation of Mg5Ag2, MgAg, and MgAg3, the elastic constants and the thermal properties of B2-MgAg obtained with the proposed potential align with first-principles and experimental data. In addition, the core structure of both 〈0 0 1〉 and 〈1 1 1〉 dislocations in {1 1 0} are in agreement with theoretical predictions, and the magnitudes of the critical resolved shear stress obtained at 0 K for both slip systems partially validate the slip behavior of B2-MgAg. Furthermore, the interaction between silver solute element and dislocations from the basal plane is correctly captured by the potential." @default.
• W2499487725 created "2016-08-23" @default.
• W2499487725 creator A5003699620 @default.
• W2499487725 date "2016-08-01" @default.
• W2499487725 modified "2023-09-27" @default.
• W2499487725 title "Modified embedded-atom potential for B2-MgAg" @default.
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• W2499487725 doi "https://doi.org/10.1088/0965-0393/24/6/065011" @default.
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