Hydrogen diffusion in doped and undoped α-Ti: An ab-initio investigation

被引：27

作者：

Bakulin, A. V. ^{[1
,2
]}

Spiridonova, T. I. ^{[3
]}

Kulkova, S. E. ^{[1
,2
]}

Hocker, S. ^{[4
]}

Schmauder, S. ^{[4
]}

机构：

[1] Natl Res Tomsk State Univ, Pr Lenina 36, Tomsk 634050, Russia

[2] Russian Acad Sci, Siberian Branch, Inst Strength Phys & Mat Sci, Pr Akad Sky 2-4, Tomsk 634055, Russia

[3] Natl Res Tomsk Polytech Univ, Pr Lenina 30, Tomsk 634050, Russia

[4] Univ Stuttgart, Inst Mat Testing Mat Sci & Strength Mat, Pfaffenwaldring 32, D-70569 Stuttgart, Germany

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2016年 / 41卷 / 21期

关键词：

Ab-initio calculations; Hydrogen; Diffusion; Substitutional impurities; AUGMENTED-WAVE METHOD; TITANIUM; TRANSITION; METALS; EMBRITTLEMENT; LATTICE; NMR; PARAMETERS; ALLOYS; PATHS;

D O I：

10.1016/j.ijhydene.2016.03.192

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The hydrogen diffusion paths in undoped and doped alpha-Ti were studied by the projector augmented wave method within the density functional theory. Our calculations confirm that in the basal plane, the indirect mechanism of hydrogen diffusion between octahedral sites through a tetrahedral interstitial is more preferable than the direct path. The lowest energy barrier of 0.1 eV was found between the tetrahedral sites along the c axis; however, a hydrogen atom can only oscillate between them. The influence of substitutional impurities (transition- and simple-metal ones) on the main barriers is discussed. It was found that impurities of simple metals hamper the H mobility by increasing the activation energy, whereas most transition-metal solutes (3d-metals of group 5-10) reduce the energy barriers. In general, a deeper understanding of the H diffusion behavior in doped alpha-Ti is achieved. The temperature-dependent diffusion coefficient and the activation energy for hydrogen atom hopping along the preferential path in pure titanium are found to be in agreement with the experimental data. (c) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：9108 / 9116

页数：9

共 48 条

[11] Hydrogen on metal surfaces: Forever young [J].

Gross, Axel .

SURFACE SCIENCE, 2012, 606 (7-8) :690-691

[12] First-principles study of hydrogen diffusion in alpha Ti [J].

Han, X. L. ;

Wang, Q. ;

Sun, D. L. ;

Sun, T. ;

Guo, Q. .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2009, 34 (09) :3983-3987

[13] A climbing image nudged elastic band method for finding saddle points and minimum energy paths [J].

Henkelman, G ;

Uberuaga, BP ;

Jónsson, H .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) :9901-9904

[14] First-principles investigation of solute-hydrogen interaction in a α-Ti solid solution -: art. no. 064201 [J].

Hu, QM ;

Xu, DS ;

Yang, R ;

Li, D ;

Wu, WT .

PHYSICAL REVIEW B, 2002, 66 (06) :1-8

[15] DETERMINATION OF HYDROGEN PERMEATION PARAMETERS IN ALPHA TITANIUM USING MASS-SPECTROMETER [J].

JOHNSON, DL ;

NELSON, HG .

METALLURGICAL TRANSACTIONS, 1973, 4 (02) :569-573

[16] H-H INTERACTION IN TI LATTICE - PSEUDOPOTENTIAL DENSITY-FUNCTIONAL TOTAL-ENERGY APPROACH [J].

KANG, MH ;

WILKINS, JW .

PHYSICAL REVIEW B, 1990, 41 (14) :10182-10184

[17]

Kehr KW, 1978, HYDROGEN METALS, P197

[18] Solid solutions of hydrogen in complex materials [J].

Kirchheim, R .

SOLID STATE PHYSICS: ADVANCES IN RESEARCH AND APPLICATIONS, VOL 59, 2004, 59 :203-291

[19] DFT calculations of hydrogen diffusion and phase transformations in magnesium [J].

Klyukin, Konstantin ;

Shelyapina, Marina G. ;

Fruchart, Daniel .

JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 644 :371-377

[20] A COMPARISON OF GASEOUS-HYDROGEN EMBRITTLEMENT, SLOW-STRAIN-RATE HYDROGEN EMBRITTLEMENT, AND STRESS-CORROSION CRACKING IN TI-8AL-1MO-1V [J].

KOCH, GH ;

BURSLE, AJ ;

LIU, R ;

PUGH, EN .

METALLURGICAL TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 1981, 12 (10) :1833-1843

← 1 2 3 4 5 →