CAJ | 학술논문

采用基于密度泛函理论的第一性原理计算方法，系统研究高压高温下Re2N的晶体参数、力学性能和热力学性能。结果表明：在高压下Re2N具有明显的弹性各向异性，与弹性常数C12、C13、C44相比，C11和C33的变化随着压力的变化非常明显。此外，首次计算Re2N的体弹模量B、弹性模量E和剪切模量G沿不同晶轴的分布。弹性模量在一些主要晶轴方向上的大小分布趋势如下：[0001][1211][1010][1011]EEEE>>>。计算结果还表明：在(0001)晶面，Re2N的抗剪切能力是最低的，从而极大地减小对大剪切变形的阻力。基于准简谐德拜模型，在0~50GPa压力和0~1600K温度下得到德拜温度、格林艾森参数、热传导以及热扩散系数的变化行为。
채용기우밀도범함이론적제일성원리계산방법，계통연구고압고온하Re2N적정체삼수、역학성능화열역학성능。결과표명：재고압하Re2N구유명현적탄성각향이성，여탄성상수C12、C13、C44상비，C11화C33적변화수착압력적변화비상명현。차외，수차계산Re2N적체탄모량B、탄성모량E화전절모량G연불동정축적분포。탄성모량재일사주요정축방향상적대소분포추세여하：[0001][1211][1010][1011]EEEE>>>。계산결과환표명：재(0001)정면，Re2N적항전절능력시최저적，종이겁대지감소대대전절변형적조력。기우준간해덕배모형，재0~50GPa압력화0~1600K온도하득도덕배온도、격림애삼삼수、열전도이급열확산계수적변화행위。
First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the elastic constants C11 and C33 vary rapidly in comparison with the variations in C12, C13 and C44 at high pressure. In addition, bulk modulus B, elastic modulus E, and shear modulus Gas a function of crystal orientations for Re2N are also investigated for the first time. The tensile directional dependences of the elastic modulus obey the following trend: [0001] [1211] [1010] [1011]EEEE>>> . The shear moduli of Re2N within the (0001) basal plane are the smallest and greatly reduce the resistance of against large shear deformations. Based on the quasi-harmonic Debye model, the dependences of Debye temperature, Grüneisen parameter, heat capacity and thermal expansion coefficient on the temperature and pressure are explored in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1600 K.