Hydrogen Transportation Behaviour of V–Ni Solid Solution: A First-Principles Investigation
Jiayao Qin,
Zhigao Liu,
Wei Zhao,
Dianhui Wang,
Yanli Zhang,
Yan Zhong,
Xiaohui Zhang,
Zhongmin Wang,
Chaohao Hu,
Jiangwen Liu
Affiliations
Jiayao Qin
Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Zhigao Liu
Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Wei Zhao
Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China
Dianhui Wang
Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Yanli Zhang
Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Yan Zhong
Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Xiaohui Zhang
College of Materials and Chemical Engineering, Hezhou University, Hezhou 542899, China
Zhongmin Wang
Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Chaohao Hu
Guangxi Key Laboratory of Information Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Jiangwen Liu
Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China
Hydrogen embrittlement causes deterioration of materials used in metal–hydrogen systems. Alloying is a good option for overcoming this issue. In the present work, first-principles calculations were performed to systematically study the effects of adding Ni on the stability, dissolution, trapping, and diffusion behaviour of interstitial/vacancy H atoms of pure V. The results of lattice dynamics and solution energy analyses showed that the V–Ni solid solutions are dynamically and thermodynamically stable, and adding Ni to pure V can reduce the structural stability of various VHx phases and enhance their resistance to H embrittlement. H atoms preferentially occupy the characteristic tetrahedral interstitial site (TIS) and the octahedral interstitial site (OIS), which are composed by different metal atoms, and rapidly diffuse along both the energetically favourable TIS → TIS and OIS → OIS paths. The trapping energy of monovacancy H atoms revealed that Ni addition could help minimise the H trapping ability of the vacancies and suppress the retention of H in V. Monovacancy defects block the diffusion of H atoms more than the interstitials, as determined from the calculated H-diffusion barrier energy data, whereas Ni doping contributes negligibly toward improving the H-diffusion coefficient.