Influence of hydrogen on mechanical and thermodynamic properties of α-Nb5Si3 from first-principles calculations

被引：19

作者：

Pan, Yong ^{[1
]}

Chen, Shuang ^{[1
]}

Shu, Zhihang ^{[1
]}

机构：

[1] Southwest Petr Univ, Sch Mat Sci & Engn, Chengdu 610500, Sichuan, Peoples R China

来源：

PHILOSOPHICAL MAGAZINE | 2019年 / 99卷 / 23期

基金：

中国国家自然科学基金;

关键词：

Brittleness; ceramics; first-principles calculations; high-temperature materials; transition metals; mechanical properties; AB-INITIO; FRACTURE-TOUGHNESS; ELASTIC PROPERTIES; PHASES; MICROSTRUCTURE; TEMPERATURE; TRANSITION; ALLOY; NBSI2; NB;

D O I：

10.1080/14786435.2019.1649498

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The hydrogen embrittlement plays a crucial role in high-temperature material. However, the hydrogen embrittlement mechanism of Nb5Si3 is entirely unclear. To solve the key problem, we use the first-principles calculations to study the H-doped mechanism and influence of hydrogen on the elastic properties, brittle-or-ductile behaviour and Debye temperature of alpha-Nb5Si3. According to the structural feature, we consider four H-doped sites. We find that hydrogen prefers to occupy the H-ST(4) site because of the strong localised hybridisation between hydrogen and alpha-Nb5Si3. Importantly, H-doping weakens the volume deformation resistance, shear deformation resistance and elastic stiffness of alpha-Nb5Si3. In particular, hydrogen results in hydrogen embrittlement of alpha-Nb5Si3 due to the formation of Si-H bond and Nb-H bond. In addition, the calculated Debye temperature of H-ST(1) site and H-ST(3) site is larger than that of alpha-Nb5Si3.

引用

页码：2957 / 2970

页数：14

共 58 条

[1] A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3 [J].

Bao, Weizong ;

Liu, Dan ;

Duan, Yonghua .

CERAMICS INTERNATIONAL, 2018, 44 (12) :14053-14062

[2] Bonding characteristics and site occupancies of alloying elements in different Nb5Si3 phases from first principles [J].

Chen, Yue ;

Shang, Jia-Xiang ;

Zhang, Yue .

PHYSICAL REVIEW B, 2007, 76 (18)

[3] Influence of sintering temperature on microstructures of Nb/Nb5Si3 in situ composites synthesized by spark plasma sintering [J].

Chen, Z ;

Yan, YW .

JOURNAL OF ALLOYS AND COMPOUNDS, 2006, 413 (1-2) :73-76

[4]

Duan YH, 2015, RARE METAL MAT ENG, V44, P18, DOI 10.1016/S1875-5372(15)30004-7

[5] Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure [J].

Erturk, Esra ;

Gurel, Tanju .

PHYSICA B-CONDENSED MATTER, 2018, 537 :188-193

[6] Effects of ternary additions on the microstructure and thermal stability of directionally-solidified MoSi2/Mo5Si3 eutectic composites [J].

Fujiwara, Kosuke ;

Matsunoshita, Hirotaka ;

Sasai, Yuta ;

Kishida, Kyosuke ;

Inui, Haruyuki .

INTERMETALLICS, 2014, 52 :72-85

[7] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

[8] Overview of hydrogen embrittlement in high-Mn steels [J].

Koyama, Motomichi ;

Akiyama, Eiji ;

Lee, Young-Kook ;

Raabe, Dierk ;

Tsuzaki, Kaneaki .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (17) :12706-12723

[9] Anisotropy of the elasticity, thermal conductivity and optical parameters of Cmcm and Pmcn BiMg2VO6 ceramics [J].

Li, Yuan ;

Liu, Cong ;

Yu, Hui ;

Wang, Feng ;

Zhang, Xudong .

VACUUM, 2019, 159 :218-227

[10] Predictions of phase stabilities, electronic structures and optical properties of potential superhard WB3 [J].

Liu, Dan ;

Bao, Weizong ;

Duan, Yonghua .

CERAMICS INTERNATIONAL, 2019, 45 (03) :3341-3349

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