Comparison of Four Interatomic Potentials：Thermodynamic Properties of Sn AITranslate

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Basic Information:

DOI：10.13373/j.cnki.cjrm.XY23020020

Chinese Library Classification Number:TG146.3

Citation Information:

Metallic Sn has one of the most complex phase transition phenomena due to its various solid polymorphs at different temperature and pressure conditions. It has been found that both the solid-solid and solid-liquid phase boundaries of metallic Sn are extremely sensitive to temperatures and pressures. Therefore，the physical properties of metallic Sn，such as crystal structure，electronic configuration，phase diagram，and impact response characteristics under various shock and deforming loading，have drawn a lot of attentions in the research field of metallic materials. In recent years，the development of high performing material computational methods，which are primarily atomic simulations such as molecular dynamics，has provided powerful tools to investigate the properties of metallic Sn，which enables not only the quantitative calculations of thermodynamic properties but also the qualitative simulations of kinetic behaviors. However，the reliability and the accuracy of atomic simulations determined by the interatomic potentials，which give the description of interaction of atoms in the systems and thus reproduce the thermodynamic and kinetic characters of the materials. For metallic Sn，there have been several interatomic potentials developed based on modified embedded atom method （MEAM），which is a successful interatomic potential model applied in both metallic and covalent systems. However，a comprehensive evaluation of the accuracy and the transferability of these interatomic potentials is absent. This obviously hinder the computational research progress of metallic Sn，as without a certain evaluation of the interatomic potentials，the reliability of the simulation is unsure. Therefore，in this work，the interatomic potentials of metallic Sn for calculating and simulating thermodynamic properties were assessed and evaluated，and thus a suggestion of further simulation application of the evaluated interatomic potentials could be provided. Four typical MEAM potentials of metallic Sn were evaluated，which were Pot_Ravelo1997，Pot_Vella2017，Pot_Eteami2018，and Pot_Ko2018. Based on these four interatomic potentials，the structural characters，mechanical behaviors，and thermodynamic properties of both α and β phase Sn were calculated and simulated，including lattice constant，equilibrium volume and energy，elastic constant and modulus，isothermal compression and isobaric thermal expansion curves. Available results measured by experiments or derived by first principle calculations were cited as reference in this work，and a comparison between results derived from interatomic potentials and these references were presented. All the molecular dynamics simulation and static calculations were done using LAMMPS package，and periodic boundary conditions were applied. By investigating the reliability and transferability of Pot_Ravelo1997，it was found that this interatomic potential could accurately calculate the lattice constants of both α-and β-Sn，the elastic constants and modulus of α-Sn，and also qualitatively reproduce the isothermal compression and isobaric thermal expansion curve of both α-and β-Sn during a wide temperature and pressure range. But the elastic constants and modulus of β-Sn derived from Pot_Ravelo1997 were not reliable. By investigating the reliability and transferability of Pot_Vella2017，it was found that the elastic constant and modulus of α-Sn and the equilibrium volume of β-Sn derived from this interatomic potential were consistent with those derived from experiments and first principle calculations. Also，the isothermal compression and the isobaric thermal expansion process were qualitatively reproduced by Pot_Vella2017，which were much closer to the experimental results and first principle calculations than any other interatomic potentials. However，the lattice constants of both α-and β-Sn as well as the elastic constant and modulus of β-Sn derived from Pot_Vella2017 deviated a little from those derived from experiments and first principle calculations. By investigating the reliability and transferability of Pot_Eteami2018，it was found Pot_Eteami2018 could accurately derive the lattice constants of both α and β-Sn，and qualitatively describe the isothermal compression and isobaric thermal expansion processes of α and β-Sn at ambient temperature and under ambient pressure. However，Pot_Eteami2018 performed badly at calculating mechanical properties of both α and β-Sn. Except the elastic modulus of α-Sn，other elastic modulus and constants derived from Pot_Eteami2018 were inconsistent with experiments and first principle calculations. At last，during the investigation and evaluation，the Pot_Ko2018 showed satisfying performance on calculating the lattice constants of both α and β-Sn，as well as elastic constants and modulus of β-Sn，and reproducing the isothermal compression and isobaric thermal expansion curves which were quantitively consistent with experiments and first principle calculations，even though Pot_Ko2018 failed in deriving the correct elastic constants and modulus of α-Sn. In summary，the reliability and transferability of all the four interatomic potentials of metallic Sn were carefully assessed and evaluated，regarding the thermodynamic properties of its α and β lattice structure. Overall，Pot_Ravelo1997 and Pot_Eteami2018 potentials had better reliability and transferability at ambient temperatures and under ambient pressures，as they performed qualitatively well on most thermodynamical properties were evaluated，while Pot_Ko2018 potentials presented much more accurate results for β-Sn，which were quantitatively consistent with experiments and first principle calculations. Therefore，it was suggested to employ Pot_Ravelo1997 or Pot_Eteami2018 to the qualitative simulations where both α and β-Sn were involved，while Pot_Ko2018 was recommended to simulations where the quantitively accuracy of β-Sn was necessary.