Mede A培训 —哈尔滨业大学郑宏内容 ØMede

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Mede. A培训 ---哈尔滨业大学郑宏

内容 ØMede. A概述 Ø架构-软件构成和理论架构 Ø模块介绍 ü Informatic ü 建模 ü Mede. A-Vasp ü 结果分析 ü Automated Convergence

Mede. A概述 Mede. A软件在新材料开发中的位置

Mede. A概述 Structural properties • • Crystal cell parameters and atom positions Density Defects Structure of surfaces, overlayers, interfaces Mechanical properties Thermodynamic properties • • • Elastic constants and moduli Ductility Interfacial strength Fracture Electronic, Optical, and Magnetic properties • • • Electric and semiconducting properties Optical properties Dielectric response X-ray, photoemission, IR-, Raman, UV-vis Work function E, H, S, G, Cp, Cv Solubility p-T and T-x phase diagrams Fluid phase properties Phase equilibria, Joule Thomson coefficients Transport properties • Diffusivity • • Permeability Electrical conductivity Chemical and other properties • Adsorption energies • • • Adsorption isothermes Reactivity of surfaces Catalytic properties

Mede. A Integrated computational environment MODELING & ANALYSIS Job Server Experimental and Computed Structure and Property Data DATABASES ICSD NIST Crystal Data Pauling Pearson Computed Optic Magnetic Task Servers Mechanical Thermal Chemical Electronic COMPUTATION OF PROPERTIES ab initio QM - VASP Monte Carlo - GIBBS Other

Mede. A架构 Mede. A GUI Job Server/File server Task Servers 串行/并行

Mede. A架构 Atomistic Force-field Gibbs Ensemble Monte Carlo Semi-empirical Finite Element First-principles Density Functional Theory (DFT) Hartree-Fock

Mede. A架构 Geometry optimization Construct model system NA NB Phase 1 NC Phase 2 Find ground state/ equilibrium Monte Carlo moves Adsorption geometry/energy, elastic, phonons, chemical, … Compute properties Pressure, density, phase equilibrium, Adsorption isotherms, …

Mede. A-Informatic l Inorganic Crystal Structure Data (ICSD) Currently 82, 676 records l NIST Crystal Data (NCD) 237, 671 inorganic and organic crystalline materials l Pauling file, binary edition Currently 67, 239 structural entries l Pearsons file Currently 150, 000 structural data sets for more than 95, 000 different phases l Computed