MaterialStudio简介.ppt

计算机越来越便宜，功能却越来越强大。 试验费用趋向于越来越昂贵（时间和金钱）。 如果计算机模拟能在某种程度上提供足够的进度，会比真实的试验节省费用。 解释实验结果。,引言：,Wien2K, Gaussian，VASP, Material Studio.,计 算 材 料 学,Material Studio的特点： 采用服务器/客户机模式的软件环境， Microsoft标准用户界面，不需要登录服务器。,第一章 Material Studio简介,Materials modeling and simulation helps to understand and control materials structure, properties, and processes. These phenomena are determined across a range of length and time scales, each requiring specialist modeling technologies.,能够容易地创建并研究分子模型或材料结构，使用极好的制图能力来显示结果。,与其它标准PC软件整合的工具使得容易共享这些数据 Origin, Matlab。 采用材料模拟中领先的十分有效并广泛应用的模拟方法（LDA, GGA）。 可模拟的内容：催化剂、聚合物、固体化学、结晶学、晶粉衍射以及材料特性等。,主要模块：,Visualizer:图形化计算模型的构建模块,晶胞，分子，晶体表面，纳米结构，聚合物 构建计算的模型,锐钛矿TiO2,TiO2(111),Pt(110)-CO(2x1),碳纳米管,TiO2纳米棒,Amorphous Cell：用于对无定形材料的性质研究,应用实例：Investigation of New Polymer Electrolytes,Task is to identify and rate new polymer structures using molecular dynamics simulations to estimate the rate of diffusion of lithium cations through a polymer matrix。 J. Electrochem Soc., 142, (1995) 1859,CASTEP模块 Cambridge Serial Total Energy Package),先进的量子力学程序，广泛应用于陶瓷、半导体以及金属等多种材料。可研究：晶体材料的性质（半导体、陶瓷、金属、分子筛等）、表面和表面重构的性质、表面化学、电子结构（能带及态密度、声子谱）、晶体的光学性质、点缺陷性质（如空位、间隙或取代掺杂）、扩展缺陷（晶粒间界、位错）、成分无序等。可显示体系的三维电荷密度及波函数、模拟STM图像、计算电荷差分密度。MS4.0版本起可计算固体材料的红外光谱和磁性体系。,Compute Ellingham diagrams, plots of the standard free energy of reaction (DG) vs temperature.,实例1. Ab initio Thermodynamics of Oxide Phase Stability, RuO2很稳定，而RhO2Rh2O3 at 750 oC,Comp. Mat. Sci. 33, 83 (2005).,实例2. Crystal structure determination from conventional X-ray powder diffraction data of polycrystalline materials,J. Chem. Phys. 2000,113, 7756-7764.,Optimization of atomic coordinates by DFT calculations using DMol3 or CASTEP,实例3. Manipulation of Carbon Nanotubes using Nitrogen Impurities,Physical Review Letters, 91, (2003) 105502,the charge density,实例4. Oxygen Manipulation of the Structural and Optoelectronic Properties of Silicon Nanodots,Physica Status Solidi (A) 197, 251 (2003). Phys. Rev. B. 68, 085327 (2003). J. Appl. Phys. 94, 2130 (2003,Phys. Rev. B, 2003, 67, 245404,实例5. Understanding the Properties (structural, mechanical, vibrational, and electronic) of Carbon and Boron-nitride Nanotubes,J. Chem. Phys., 2001, 115(11), 5272-5277,The CASTEP simulations resulted in the following : CO 优先吸附在Pt表面的顶位 Oxygen 优先吸附在Cu3Pt(111) 表面Cu原子间的空心位 CO (or Oa) 在合金表面的吸附能比两种纯金属表面的吸附能低。 合金表面上CO 氧化的势垒比在纯金属表面低. 表明Cu3Pt 可能是比Pt or Cu更好的催化剂。 The physical origins of the result,实例6. Study of the Effect of Alloying on the Surface Reactivity of Catalysts,实例7. Investigation on III-V Nitrides,彰化師範大學碩士论文（顏勝宏）,Vergards Law,实例8. Surface Corrosion Studies of Iron-Chromium Stainless Steels,Chem. Phys. Lett.,(2004) 383, 549-554.,实例9. N掺杂TiO2光学性质的计算：,独特的密度泛函（DFT）量子力学程序，是唯一可以模拟气相、溶液、表面及固体等过程及性质的商业化量子力学程序，应用于化学、材料、化工、固体物理等许多领域。可用于研究均相催化、多相催化、半导体、分子反应等，也可预测诸如溶解度、蒸气压、配分函数、溶解热、混合热等性质。可计算能带结构、态密度。基于内坐标的算法强健高效，支持并行计算。MS4.0版本中加入了更方便的自旋极化设置，可用于计算磁性体系。,DMol3 模块,Chemical Physics Letters, 395, 7-11.,实例1. Metal-Nanotube Interactions Binding Energies and Wetting Properties,An (8, 0) SWNT on metal surfaces: (a) Au (100); (b) Pd (111); (c) Pt (111).,Eb(Pt) Eb(Pd) Eb(Au),实例2. Hydrogen Storage For Fuel Cells - A Density Functional Theory Study of Hydrogen Adsorption on Aluminium Clusters,Phys. Chem. Chem. Phys., 1999, 1, 13-21,Electron density of Al13H isomers,实例3. Atomistic Modeling of Chemical Vapor Deposition (CVD): Silicon Oxynitride,实例4. Understanding the Nitrogen Dioxide Sensing Mechanism of Tin Dioxide Nanoribbons,Nano Letters, 2003, 3(8), 102,Molecular model of a SnO2 nanoribbon, showing its exposed surfaces and edges.,实例五、Activity of Lanthanum-based Catalysts at The Dow Chemical Company,J. Phys. Chem. B, 2005, 109, 11634-1164.,MesoDyn模块 MesoDyn是一个介等尺度动力学方法，用于研究跨越长时间过程的大体系。此方法使用源自化学组分梯度和朗文噪音的组分密度场方法。体系的微相分离、胶束和自组装过程都可以使用MesoDyn程序进行研究。在固定几何结构的剪应力和受限影响都可以进行研究。 MesoDyn的应用包括：涂料，化妆品，混合聚合材料，表面溶剂，复杂药物传输以及其它领域。,实例. Mesoscale Modeling of Latex Seed Formation,ONETEP模块： ONETEP is a revolutionary quantum mechanics-based program designed specifically for calculations on large systems (500 atoms). ONETEP brings the accuracy of density functional theory (DFT) to bear on systems such as protein-ligand complexes, grain boundaries, and nanoclusters systems, which in the past, could only be treated by less accurate, approximate methods. ONETEP is a linear scaling DFT code, so the time required for a calculation increases linearly with the number of atoms, much more slowly than in conventional DFT approaches. Because of this unique feature, the program can be used to model systems larger than were ever possible before using DFT. Applications of ONETEP include studies of surface chemistry, the configurations of large molecular systems, and the structure and energetics of nanotubes. ONETEP can also be used to study the properties of defects -vacancies, interstitials, substitution impurities, grain boundaries, and dislocations-in semiconductors and ceramic materials.,Radiation Damage in Complex Oxide Materials Accurate yet Fast Simulations by Fitting Atomistic Potentials: Nuclear Instruments and Methods in Physics Research B, 2005, 228, 288-292.,The General Utility Lattice Program(GULP): is a forcefield method with a wide range of materials forcefields, from shell model for ionic systems, embedded atom for metals, bond order potentials for semiconductors and nanotubes, to molecular mechanics forcefield support for covalent systems. Apart from optimization and dynamics, GULP is able to calculate a wide range of properties, including mechanical, electric, lattice, and thermodynamic quantities. GULP can be used for a range of system types such as molecules and clusters, surfaces, and bulk systems.,Study the stability of clusters such as the gold nanocluste,Diffusion of sodium ions through a sodium silicate glass,Sorption：Sorption provides a means of predicting fundamental properties, such as sorption isotherms (or loading curves) and Henrys constants, needed for investigating separations phenomena. In addition, modeling can be used to rationalize sorption properties in terms of molecular level processes: Fixed Loading (canonical ensemble): determine the preferred binding sites and energies for a fixed number of sorbates Fixed pressure (grand canonical ensemble): predict the amount of sorbate at a given temperature and pressure Henry constant (uniform ensemle): compute the limit of sorbate loading as pressure approaches zero,H2 sorption in a boron-nitride nanotube,Absorption isotherms for carbon dioxide adsorption on DAY, NaY, and NaLSX at 300 K,Polymorph Predictor: 从分子结构出发预测一个给定化合物的可能的晶型。多型性是化合物结晶成化学相同但结晶学不同的晶体的能力。结晶材料广泛存在于许多工业中，包括药物、农用化学品、色素、颜料、炸药和各种专用化学制品。多晶型可以影响到诸多关键性质，比如：有效期、生物药效率、溶解性、形貌、蒸汽压、密度、颜色等。,Predi