Computational investigations of MnNiCuSb alloy for structural, elasto-mechanical and vibrational properties

被引：8

作者：

Bakar, Abu ^{[1
]}

Afzal, Maaz ^{[2
]}

Bashir, Muzaffar ^{[2
]}

Afaq, A. ^{[1
]}

Iftikhar, Aneeza ^{[1
]}

Aziz, Fahad ^{[3
]}

Asif, Muhammad ^{[4
]}

机构：

[1] Univ Punjab, Ctr Excellence Solid State Phys, Lahore 54590, Punjab, Pakistan

[2] Univ Punjab, Dept Phys, Lahore 54590, Punjab, Pakistan

[3] Govt Postgrad Coll Satellite Town, Dept Phys, Rawalpindi 46300, Punjab, Pakistan

[4] COMSATS Univ Islamabad, Dept Phys, Lahore Campus, Lahore 5400, Punjab, Pakistan

来源：

MODERN PHYSICS LETTERS B | 2019年 / 33卷 / 23期

关键词：

Density functional theory calculations; elastic constants; vibrational properties; Heusler alloys;

D O I：

10.1142/S0217984919502762

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The MnNiCuSb Quaternary Heusler Alloy (QHA) in Y-type I stable structure (cubic) is studied for structural, elastic, mechanical and vibrational properties by using Density Functional Theory (DFT). Three independent elastic constants C-11, C-12 and C-44 for this cubic system are computed with Generalized Gradient Approximation (GGA) functional. The mechanical parameters like Young's modulus, Shear and Bulk modulus, Pugh's ratio, Poisson's ratio, anisotropic factor, Cauchy pressure are then calculated by using these cubic elastic parameters. In addition, phonon dispersion curve and phonon density of states (PDOS) are computed with norm-conserving Martins-Troullier pseudo-potential in Perturbed Density Functional Theory. The phonon dispersion curve provides reststrahlen band 0.727 THz (Delta lambda = 412.065 mu m) for which material behaves as 100%. This value corresponds to Far Infra-Red (FIR) spectral region so this alloy can be used for manufacturing FIR-devices.

引用

页数：10

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