Calculation of Surface Binding Energy in NixPdy Alloys Using Density Functional Theory

被引：0

作者：

Moskalenko, S. S. ^{[1
]}

Melkozerova, J. A. ^{[1
]}

Ieshkin, A. E. ^{[1
]}

Gainullin, I. K. ^{[1
]}

机构：

[1] Lomonosov Moscow State Univ, Fac Phys, Dept Phys Elect, Moscow 119991, Russia

来源：

MOSCOW UNIVERSITY PHYSICS BULLETIN | 2024年 / 79卷 / 03期

基金：

俄罗斯科学基金会;

关键词：

surface binding energy; solid alloys; density functional theory; three-dimensional simulation; 1ST-PRINCIPLES CALCULATIONS; DEFECTS;

D O I：

10.3103/S0027134924700498

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In the study, surface binding energies for pure Ni and Pd metals were calculated using density functional theory. The values obtained were 5.32 and 4.65 eV, respectively, which represents good accuracy for ab initio calculations. The work also included calculations of surface binding energy for different configurations of NiPd alloys with nickel and palladium concentrations of 66, 50, and 33%. Calculations were performed for each type of lattice for both Ni and Pd surface binding energies. Several types of lattices were simulated, and it was found that the average surface binding energies for Ni and Pd are: 5.02 and 4.36 eV, respectively in the alloy with a Ni concentration of 50%; 4.89 and 4.22 eV, respectively in the alloy with a Ni concentration of 66%; 5.12 and 4.40 eV, respectively in the alloy with a Ni concentration of 33%.

引用

页码：345 / 352

页数：8

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