Study on the surface binding energy of W-Mo alloy (110) surface

XQ Liu and XL Li and X Zhang and YH Xu and J Hu and GJ Lei and SQ Liu and H Li and ZL Cui and YQ Zhu and HQ Zheng and YB Ma and SF Geng and XC Chen and HF Liu and XQ Wang and H Liu and J Cheng and CJ Tang, PHYSICA SCRIPTA, 100, 035410 (2025).

DOI: 10.1088/1402-4896/adb527

This study used molecular dynamics software LAMMPS to simulate the surface binding energy of W1-xMox (x = 0, 0.9375, 0.875, 0.75, 0.625, 0.5) alloy (110) surface. The effect of thermal vibration, model size, energy step size and temperature for surface binding energy comprehensively considered. Finally, reference values for the surface binding energy of W-Mo alloys with different concentrations were obtained, and it was found that, within the simulation range, as the Mo concentration increased, the surface binding energy of W atoms increased from 11.661 +/- 0.017 eV to 12.058 +/- 0.047 eV, while the surface binding energy of Mo atoms decreased from 9.378 +/- 0.012 eV to 9.249 +/- 0.031 eV. This indicated that alloying Mo with W has a positive effect on surface binding energy. These results provide reference values for simulations of W-Mo alloys.

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