原子与分子物理学报2013，Vol.30Issue(4)：630-636,7.DOI:10.3969/j.issn.1000-0364.2013.04.020
第一性原理研究Ir的热力学和弹性性质
Thermodynamics and elastic properties of Ir from first-principle calculations
摘要
Abstract
Within the framework of the quasiharmonic approximation,the thermodynamics and elastic properties,including phonon dispersion curves,equation of state,linear thermal expansion coefficient and temperature-dependent entropy,enthalpy,heat capacity,elastic constants,bulk modulus,shear modulus,Young' s modulus of Ir have been studied using first-principles projector-augmented wave method.The results revealed that the predicted phonon dispersion curves of Ir are in agreement with the experimental measurements by neutron diffractions.Considering the thermal electronic contribution to Helmholtz free energy,the calculated entropy,enthalpy,heat capacity and linear thermal expansion coefficient from the first-principle are consistent well with the experimental data.At 2600 K,the electronic heat capacity accounts for 17％ of the total heat capacity at constant pressure,thus the thermal electronic contribution to Helmholtz free energy is very important.The predicted elastic constants,bulk modulus,shear modulus and Young's modulus at room temperature are also in agreement with the available measurements and increase with the increasing temperature关键词
Ir/第一性原理/热力学/弹性性质Key words
Ir/ First-principles/ thermodynamics/ elastic properties分类
数理科学引用本文复制引用
李强,黄多辉,曹启龙,王藩侯..第一性原理研究Ir的热力学和弹性性质[J].原子与分子物理学报,2013,30(4):630-636,7.基金项目
冲击波物理与爆轰物理国防科技重点实验室基金 （）
四川省教育厅基金(09ZC048) （09ZC048）
