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氢在沉淀强化合金γ/γ'间占位的第一原理计算
Alternative TitleFirst Principles Calculation of Hydrogen Occupation between γ-γ' in Precipitate Strengthened Austenite Alloys
李秀艳; 张建; 戎利建; 李依依
2005
Source Publication材料科学与工程学报
ISSN1673-2812
Volume23.0Issue:005Pages:483-486
Abstract本文针对沉淀强化奥氏体合金氢脆通常较单相奥氏体严重这一点,采用离散变分方法对氢在沉淀强化奥氏体合金中γ基体与γ'相之间占位进行了第一原理计算和分析.结果表明,氢原子在一般沉淀强化合金的γ与γ'相错配度范围内不会偏聚在相界,而是倾向进入基体中,错配度的微小变化对氢的占位没有影响.只有错配度大于3.7%左右,相当于有一定应变的条件下,氢才会有进入γ'相的倾向.在形变过程中进入γ'相的氢使得γ基体与γ'相界面原子成键的方向性增强,从而影响合金的氢脆性能.
Other AbstractDiscrete Variational Method (DVM) was adopted in the first principles calculation of hydrogen occupation between γ and γ' in precipitate strengthened austenite alloys to analysis the mechanism of hydrogen embrittlement of them. It is indicated that hydrogen inclined to enter the octahedral interstitial site in the γ matrix instead of interstitial site of γ' phase or γ-γ' boundary when the misfit of γ/γ' is in the common range of the γ' strengthened austenite alloys and small variation of the misfit will not change the situation. Contrariwise, hydrogen is inclined to enter γ' phase when there is strain to some extent, corresponding to the misfit is higher than that of 3.7% or the size of γ' phase is big enough. Hydrogen in the γ' phase causes the localization and asymmetry of the bend between metal atoms, which may induce the slip localization of γ' phase and thus cause hydrogen embrittlement of alloys.
Keyword 第一原理计算 错配度 沉淀强化奥氏体合金
Indexed ByCSCD
Language中文
CSCD IDCSCD:2034842
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/143568
Collection中国科学院金属研究所
Affiliation中国科学院金属研究所
Recommended Citation
GB/T 7714
李秀艳,张建,戎利建,等. 氢在沉淀强化合金γ/γ'间占位的第一原理计算[J]. 材料科学与工程学报,2005,23.0(005):483-486.
APA 李秀艳,张建,戎利建,&李依依.(2005).氢在沉淀强化合金γ/γ'间占位的第一原理计算.材料科学与工程学报,23.0(005),483-486.
MLA 李秀艳,et al."氢在沉淀强化合金γ/γ'间占位的第一原理计算".材料科学与工程学报 23.0.005(2005):483-486.
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