Molecular dynamics simulation of hydrogen enhancing dislocation emission

Autor:	Fuxin Zhou, Xuedan Zhao, Nan-Xian Chen, Wuyang Chu, Guohui Zhou, Wen-qing Zhang, Farong Wan
Rok vydání:	1998
Předmět:	Molecular dynamics Crystallography Materials science Hydrogen chemistry Lattice (order) Vacancy defect Ab initio Partial dislocations chemistry.chemical_element Single crystal Molecular physics Pair potential
Zdroj:	Science in China Series E: Technological Sciences. 41:176-181
ISSN:	1862-281X 1006-9321
DOI:	10.1007/bf02919680
Popis:	The interactive pair potential between Al and H is obtained based on the ab initio calculation and the Chen-Mobius 3D lattice inversion formula. By utilizing the pair potentials calculated, the effects of hydrogen on the dislocation emission from crack tip have been studied. The simulated result shows that hydrogen can reduce the cohesive strength for Al single crystal, and then the critical stress intensity factor for partial dislocation emission decreases from 0.11 MPa root m (C-H = 0) to 0.075 MPa root m (C-H=0.72%) and 0.06 MPa root m (C-H = 1.44%). This indicates thar hydrogen can enhance the dislocation emission. The simulation also shows that atoms of hydrogen can gather and turn into small bubbles, resulting in enhancement of the equilibrium vacancy concentration.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::382b8852d28ab609ff4c1762fc035871 https://doi.org/10.1007/bf02919680 Zobrazit plný text záznamu Full text from SpringerLink