<trans-title xml:lang="en">Corrosion mechanism of T1 phase in Al-Cu-Li alloy: First-principles calculations</trans-title>

Min Kong; Jing-Jing Wu; Tian-Ru Han; Xin Tang

doi:10.7498/aps.69.20191365

Acta Physica Sinica, Volume. 69, Issue 2, 027101-1(2020)

Corrosion mechanism of T1 phase in Al-Cu-Li alloy: First-principles calculations

Min Kong1...2, Jing-Jing Wu1,2, Tian-Ru Han1,2, and Xin Tang12,* |Show fewer author(s)

¹Key Lab of New Processing Technology for Nonferrous Metal & Materials, Ministry of Education, Guilin University of Technology, Guilin 541004, China

²College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China

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Figures & Tables(10)

Fig. 1. Surface selection of (001), (100), (010) phase.T1相(001), (100), (010) 3个晶面的切面方向

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Fig. 2. The configurations of different surfaces.不同面的原子构型

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Fig. 3. Atomic configurations of (a) surface I, (b) surface F and (c) surface H before and after relaxation. (a)面I, (b)面F, (c)面H 3个终结面弛豫前后原子构型

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Fig. 4. Electron density distribution of (a) surface A, (b) surface C, (c) surface E, and (d) surface J. (a)面A, (b)面C, (c)面E以及(d)面J的电子密度分布

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Fig. 5. Surface energy of surface B with strain. 面B应变条件下表面能的变化

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Fig. 6. Work function of surface I with strain state. 面I应变条件下电子功函数的变化

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Fig. 7. Interface model and atomic substitution positions.界面模型及其原子替换位置

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Fig. 8. The substitution energies of Mg, Zn and Ag in Al(111)/T1(010) interface.Mg, Zn和Ag在Al(111)/T1(010)界面的替位能

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Table 1.
The surface energies and electron work functions of ten surfaces.
T1相10个终结面的表面能和电子功函数
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Table 1.
The surface energies and electron work functions of ten surfaces.
T1相10个终结面的表面能和电子功函数
面终结面表面能/J·m^–2 功函数/eV
A Al-Cu-Li 1.24 3.64
B Cu 1.10 3.91
C Al-Cu-Li 1.20 3.70
D Al 1.28 4.27
E Al-Cu-Li 1.02 3.89
F Al-Cu-Li 1.07 4.35
G Al-Cu 0.84 4.29
H Al-Li 0.86 4.53
I Al-Cu 0.59 4.12
J Li 0.83 3.40

Table 2.
Fluctuation of surface energy and work function with strain.
应变条件下表面能和功函数的波动量
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Table 2.
Fluctuation of surface energy and work function with strain.
应变条件下表面能和功函数的波动量
面表面能变化量/J·m^–2 功函数变化量/eV
A 0.41 0.14
B 0.59 0.09
C 0.25 0.09
D 0.16 0.12
E 0.21 0.14
F 0.31 0.07
G 0.34 0.08
H 0.37 0.05
I 0.37 0.15
J 0.18 0.04

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Min Kong, Jing-Jing Wu, Tian-Ru Han, Xin Tang. Corrosion mechanism of T1 phase in Al-Cu-Li alloy: First-principles calculations[J]. Acta Physica Sinica, 2020, 69(2): 027101-1

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Paper Information

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Received: Sep. 9, 2019

Accepted: --

Published Online: Nov. 9, 2020

The Author Email:

DOI:10.7498/aps.69.20191365

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. The surface energies and electron work functions of ten surfaces.T1相10个终结面的表面能和电子功函数

Table 1. The surface energies and electron work functions of ten surfaces.T1相10个终结面的表面能和电子功函数

Table 2. Fluctuation of surface energy and work function with strain.应变条件下表面能和功函数的波动量

Table 2. Fluctuation of surface energy and work function with strain.应变条件下表面能和功函数的波动量

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Table 1.
The surface energies and electron work functions of ten surfaces.
T1相10个终结面的表面能和电子功函数

Table 1.
The surface energies and electron work functions of ten surfaces.
T1相10个终结面的表面能和电子功函数

Table 2.
Fluctuation of surface energy and work function with strain.
应变条件下表面能和功函数的波动量

Table 2.
Fluctuation of surface energy and work function with strain.
应变条件下表面能和功函数的波动量