First principles study of the electronic, optical, elastic and thermoelectric properties of Nb2WNi alloy

被引：15

作者：

Guler, M. ^{[1
]}

Ugur, S. ^{[2
]}

Ugur, G. ^{[2
]}

Guler, E. ^{[1
]}

机构：

[1] Ankara Haci Bayram Veli Univ, Dept Phys, Ankara, Turkey

[2] Gazi Univ, Dept Phys, Ankara, Turkey

来源：

MOLECULAR PHYSICS | 2021年 / 119卷 / 12期

关键词：

Nb2WNi; DFT; electronic; optical; thermoelectric; MECHANICAL-PROPERTIES; PHONON PROPERTIES; PRESSURE;

D O I：

10.1080/00268976.2021.1928314

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：

We performed density functional theory (DFT) calculations to explore the electronic, optical, elastic and thermoelectric properties of Nb2WNi alloy for the first time by addressing the two different crystal structures (Cu2MnAl and Hg2CuTi) of the alloy. The calculated elastic constants results prove the mechanical stability for both crystal structures of the alloy. As well, Nb2WNi shows ductility for both crystal structures with a dominant metallic character. Nb2WNi alloy can be a good reflector, in particular for practical vacuum UV applications. It has also a high refractive index, especially in the IR region. The optical conductivity results support the use of Nb2WNi alloy for IR solar cell applications. The computed Seebeck coefficient values suggest the potential of Nb2WNi alloy as new thermoelectric material.

引用

页数：9

共 47 条

[1]

Abdel-Motaleb I.M., 2017, ARXIV PREPRINT ARXIV

[2]

[Anonymous], IMA Journal of Applied Mathematics, DOI 10.1093/IMAMAT/6.1.76

[3] Elastic and mechanical properties of cubic diamond and silicon using density functional theory and the random phase approximation [J].

Barhoumi, M. ;

Rocca, D. ;

Said, M. ;

Lebegue, S. .

SOLID STATE COMMUNICATIONS, 2021, 324

[4]

Bhadeshia HKDH, 2017, STEELS, P488

[5]

Bhadeshia HKDH, 2001, Bainite in steels, V2nd

[6] Temperature-dependent behaviours of electro-elastic constants for the Bi2ZnB2O7 piezoelectric crystal [J].

Chen, Feifei ;

Jiang, Chao ;

Yu, Fapeng ;

Cheng, Xiufeng ;

Zhao, Xian .

CRYSTENGCOMM, 2021, 23 (02) :391-396

[7] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

[8] Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6 [J].

Dar, Sajad Ahmad ;

Sharma, Ramesh ;

Srivastava, Vipul ;

Sakalle, Umesh Kumar .

RSC ADVANCES, 2019, 9 (17) :9522-9532

[9] First-principles simulation on thermoelectric properties in Bi-Sb System [J].

El-Asfoury, M. S. ;

Nakamura, K. ;

Abdel-Moneim, A. .

6TH INTERNATIONAL CONFERENCE ON MATERIALS AND APPLICATIONS FOR SENSORS AND TRANSDUCERS, (IC-MAST 2016), 2017, 939

[10] Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature [J].

Errandonea, Daniel ;

Burakovsky, Leonid ;

Preston, Dean L. ;

MacLeod, Simon G. ;

Santamaria-Perez, David ;

Chen, Shaoping ;

Cynn, Hyunchae ;

Simak, Sergey I. ;

McMahon, Malcolm I. ;

Proctor, John E. ;

Mezouar, Mohamed .

COMMUNICATIONS MATERIALS, 2020, 1 (01)

← 1 2 3 4 5 →