计算材料设计教授
皇家技术学院（KTH）
应用材料物理，材亚博网站下载料，科学和工程系亚博老虎机网登录
Brinellvägen23
斯德哥尔摩
SE-10044
瑞典
PH：
+46（8）7908356
Fax: +46 (8) 100411
Email:
[email protected]
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背景
研究
- 亚博网站下载材料建模从第一原理理论（例如，对钢进行了第一个量子量子机械描述，建立了唯一的表面能量和表面能各向异性的数据库，创建了一组Ab Itible的组成特性图，用于奥氏体钢；预测高的高度-pressure phase for several minerals within the Earth’s lower mantle and core-mantle boundary; demonstrated the success of high pressure alloying in the case of Iron-group elements; demonstrated the beneficial effect of chemically inert interfaces in galling problem; established the surface stress database for transition metals)
- Density functional theory and Kohn-Sham methods (e.g., derived energy functionals for metal surfaces; developed the Full Charge Density technique for muffin-tin methods; worked out the Exact Muffin-Tin Orbitals method for alloys, which has made possible to extend, for the first time, the accurate atomistic simulations from ordered structures to the case of concentrated random alloys)
- Modern computational alloy theory (implemented the FCD technique, implemented the EMTO and EMTO-Coherent Potential Approximation methods; coordinating an international group of more than 120 researchers from 15 different countries involved in EMTO-based calculations)
- Other: well established contacts with international research groups involved in computational quantum-mechanics, strong collaboration with several R&D departments within different Swedish, Finnish and other international companies.