声子
材料科学
材料性能
陶瓷
第一原则
相(物质)
密度泛函理论
Atom(片上系统)
热力学
凝聚态物理
化学
计算化学
物理
冶金
有机化学
计算机科学
复合材料
嵌入式系统
作者
Yue Zhang,Xue Gao,Jia Xiang Shang,Xiao Han
出处
期刊:Key Engineering Materials
日期:2007-04-01
卷期号:336-338: 2517-2520
标识
DOI:10.4028/www.scientific.net/kem.336-338.2517
摘要
First-principles calculations have been widely used to describe the ground state properties of materials over almost 20 years. Recently, a great progress was made in the first-principle calculations. Thermodynamic properties can also be gotten by calculations of the phonon densities of states (phonon DOS) and phonon dispersions of materials, which show widely potential applications in material researches. In the present work, the energetics and bonding properties of interfaces between ZrO2 and Ni metal were given by first-principles calculations. The results show that alloy element impurities (Al, Cr and Y) influence remarkably the adhesion of the ceramic and metal. On the other hand, the phonon densities of states and phonon dispersions of ZrO2 were calculated with density functional perturbation theory. From the phonon DOS, the thermodynamic properties were derived and the phase transformation of ZrO2 was discussed. By this method, the thermodynamic properties of material can be gotten from atom and electron levels without any experiment data. It is a new approach to design and study the thermodynamic properties in new material system.
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