Theoretical Investigation on Thermophysical, Mechanical, and Ultrasonic Properties of NbN Layers Deposited on MgO(001) Substrates at High Temperature

IF 1 4区物理与天体物理 Q4 PHYSICS, APPLIED High Temperature Pub Date : 2024-03-22 DOI:10.1134/s0018151x23060019

A. K. Prajapati, V. Chaurasiya, P. K. Yadawa

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Abstract

In the present paper, we calculated the elastic, mechanical, and thermophysical properties of NbN/MgO(001) layers in the temperature range 600–900°C using higher order elastic constants. With two fundamental factors, nearest-neighbour distance as well as hardness parameter, the second and third order elastic constants are estimated using the Born–Mayer potential approaches. The computed values of second order elastic constant are used to calculate Young modulus, thermal conductivity, Zener anisotropy, bulk modulus, thermal energy density, shear modulus as well as Poisson ratio in order to assess the thermal and mechanical properties of NbN/MgO(001) layers. Additionally, the second order elastic constant is also used to calculate the wave velocities for shear and longitudinal modes of propagation along crystalline orientations [100], [110], [111]. Temperature dependent Debye average velocity, hardness, and ultrasonic Grüneisen parameters are evaluated. The fracture/toughness B/G ratio in the current investigation is more than 1.75, indicating that the NbN/MgO(001) nanostructured layer is ductile in nature in this temperature range. The selected materials are fully satisfying the Born mechanical stability requirement. The time required for thermal relaxation is calculated and how ultrasonic waves are attenuated by thermo-elastic relaxation and phonon–phonon interaction mechanisms. The findings with other well-known physical features are helpful for industrial applications.

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高温下在氧化镁（001）基底上沉积的氮化铌层的热物理、机械和超声特性的理论研究

摘要本文利用高阶弹性常数计算了 NbN/MgO(001)层在 600-900°C 温度范围内的弹性、机械和热物理性质。利用近邻距离和硬度参数这两个基本因素，我们采用玻恩-迈尔势法估算了二阶和三阶弹性常数。二阶弹性常数的计算值用于计算杨氏模量、热导率、齐纳各向异性、体模量、热能密度、剪切模量和泊松比，以评估铌锰氧化镁（001）层的热性能和机械性能。此外，二阶弹性常数还用于计算沿晶体取向传播的剪切和纵向模式的波速[100]、[110]、[111]。评估了与温度相关的德拜平均速度、硬度和超声格吕尼森参数。本次研究中的断裂/韧性 B/G 比大于 1.75，表明 NbN/MgO(001)纳米结构层在此温度范围内具有韧性。所选材料完全满足 Born 机械稳定性要求。计算了热松弛所需的时间，以及热弹性松弛和声子-声子相互作用机制如何衰减超声波。这些发现以及其他众所周知的物理特性有助于工业应用。

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来源期刊

High Temperature 物理-物理：应用

CiteScore

1.50

自引率

40.00%

发文量

审稿时长

4-8 weeks

期刊介绍： High Temperature is an international peer reviewed journal that publishes original papers and reviews written by theoretical and experimental researchers. The journal deals with properties and processes in low-temperature plasma; thermophysical properties of substances including pure materials, mixtures and alloys; the properties in the vicinity of the critical point, equations of state; phase equilibrium; heat and mass transfer phenomena, in particular, by forced and free convections; processes of boiling and condensation, radiation, and complex heat transfer; experimental methods and apparatuses; high-temperature facilities for power engineering applications, etc. The journal reflects the current trends in thermophysical research. It presents the results of present-day experimental and theoretical studies in the processes of complex heat transfer, thermal, gas dynamic processes, and processes of heat and mass transfer, as well as the latest advances in the theoretical description of the properties of high-temperature media.