Atomic displacements due to interstitial hydrogen in Cu and Pd

Pramana

S Prakash¹  Hitesh Sharma1² 

[1] Department of Physics, Panjab University, Chandigarh 160 014, India$$;Department of Applied Science, Rayat and Bahra Institute of Engineering and Bio-Technology, Sahauran, Mohali 140 104, India$$

关键词: Atomic displacements;    density functional theory;    Kanzaki method.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

The density functional theory (DFT) is used to study the atomic interactions in transition metal-based interstitial alloys. The strain field is calculated in the discrete lattice model using Kanzaki method. The total energy and hence atomic forces between interstitial hydrogen and transition metal hosts are calculated using DFT. The norm-conserving pseudopotentials for H, Cu and Pd are generated self-consistently. The dynamical matrices are evaluated considering interaction up to first nearest neighbors whereas impurity-induced forces are calculated with M32H shell (where M = Cu and Pd). The atomic displacements produced by interstitial hydrogen at the octahedral site in Cu and Pd show displacements of 7.36% and 4.3% of the first nearest neighbors respectively. Both Cu and Pd lattices show lattice expansion due to the presence of hydrogen and the obtained average lattice expansion 𝛥 𝑉 /𝑉 = 0.177 for Cu and 0.145 for Pd.

【 授权许可】

Unknown