作 者: (聂淑芳); (苏星瑶); (王洋); (姜源); (吴圣); (赵习); (蒋启财);
机构地区: 北京大学地球与空间科学学院,北京100871
出 处: 《科技通报》 2017年第8期27-31,99,共6页
摘 要: 采用基于密度泛函理论框架下的第一性原理计算方法研究了K_2O及其具有类似立方结构氧化物(Li_2O,Na_2O,Rb_2O,MgO,CaO,SrO,BaO)的状态方程、电子结构和机械性质(包括弹性常数,体积模量,剪切模量,杨氏模量,泊松比,声速,和德拜温度)。其中,弹性性质是材料机械性能研究中最基本的要素。所研究的立方结构碱金属和碱土金属氧化物均满足机械稳定性判据。对于同主族的金属氧化物,随着金属离子半径增加,体模量、剪切模量、压缩波速、剪切波速和德拜温度皆递减。对于同周期的金属氧化物,碱金属氧化物的体模量、剪切模量、压缩波速、剪切波速和德拜温度普遍小于碱土金属。MgO最适合用于抗压材料和导热材料。 The equation of state,electronic structure,and mechanical properties including elastic constants,bulk modulus,shear modulus,Young’s modulus,poisson ratio and Debye temperature of cubic oxide(Li2O,Na2O,K2O,Rb2O,MgO,CaO,SrO,BaO).All calculations in this paper are based on density functional theory.All cubic structural oxides are mechanical stability.For metal oxides at the same main group,the bulk modulus,shear modulus,wave velocity,and Debye temperature decrease with the increase of metal ion radius.For metal oxides at the same cycle,the bulk modulus,shear modulus,wave velocity and the Debye temperature of the alkali metal oxides are smaller than those of the alkaline earth metal oxides.MgO is the most suitable for compressive material and conductivity material.