摘要
综述了近年来常用的计算模拟方法,如第一原理计算,分子动力学和蒙特-卡罗模拟.介绍了应用这些方法在锂离子电池材料和储氢材料等储能材料研究中取得的成果和最新的进展,展望了计算材料学和材料设计学在该领域中的应用前景.
Popular computational methods were reviewed, such as first-principle calculations, molecular dynamics simulation, and Monte Carlo simulation. Novel results and important progress were introduced to exhibit the great roles of the above methods utilized in simulating lithium ion battery and hydrogen storage materials. The wide use of material simulation and design is prospected for the future material innovation in the field of energy storage/
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2006年第9期1168-1174,共7页
Acta Physico-Chimica Sinica
基金
国家重点基础研究发展规划项目(2002CB211800)
国家自然科学基金青年基金项目(0502021
20503013)资助
关键词
储能材料
第一原理
计算材料学
材料设计学
分子动力学模拟
Energy storage materials, First principles, Computational materials science, Materials design, Molecular dynamics simulation
