Computational thermodynamics,computational kinetics,and materials design

Computational thermodynamics, known as CALPHAD method when dawned in 1950s, aimed at cou- pling phase diagrams with thermochemistry by computa- tional techniques. It eventually evolves toward kinetic simulations integrated with thermodynamic calculations, i.e., computational kinetics, including diffusion-controlled phase transformation, precipitation simulation, and phase- field simulation. In the meantime, thermodynamic, mobility, and physical property databases for multi-component and multi-phase materials, served as basic knowledge for materials design, are critically evaluated by CALPHAD approach combining key experiments, first-principles cal- culations, statistic methods, and empirical theories. The combination of these computational techniques with their conjugated databases makes it possible to simulate phase transformations and predict the microstructure evolution in real materials in a foreseeable future. Further links to micro- and macro-scale simulations lead to a multi-scale compu- tational framework, and aid the search for the quantitative relations among chemistry, process, microstructures, and materials properties in order to accelerate materials devel- opment and deployment. This is a new route of materials and process design pursued by Integrated Computational Materials Engineering （ICME） and Materials Genome Ini- tiative （MGI）. This article presents a review on the basic theories and applications, the state of the art and perspective of computational thermodynamics and kinetics.     

材料基因组——材料研发新模式

 依赖于科学直觉与试错的传统材料研究方法日益成为社会发展与技术进步的瓶颈。革新材料研发方法、加速材料从研究到应用的进程成为世界各国共同的需求。作为"先进制造伙伴计划"(Advanced Manufacturing Partnership,AMP)的重要组成部分,美国总统奥巴马在2011 年6 月宣布了"材料基因组计划"(Materials Genome Initiative,MGI),通过整合材料计算、高通量实验和数据库,全面提高先进材料从发现到应用的速度,降低成本。MGI 提出了材料研发的崭新模式,为美国发展高端制造业,保持并强化其在核心科技领域的优势奠定了创新基础。中国材料科学界在1999 年6 月召开主题为"发现和优化新材料的集成组合方法"的第118 次香山科学会议,寻找加速发现新材料的有效途径。2011 年12 月,中国科学院和中国工程院主办主题为"材料科学系统工程"的第S14 次香山科学会议,研究中国应对MGI 的策略,并在随后3 年中,多次组织以材料基因组计划为主题的研讨会、报告会,使得中国材料界对材料基因组技术的认识不断深入,形成基本共识。2014 年,中国科学院和中国工程院分别向国务院提交咨询报告,建议尽快启动实施中国材料基因组计划。本文简要介绍材料基因组计划的主要内容、技术内涵、科学本质、国内外最新动向及其未来发展趋势,并根据中国的实际需求特点与现有条件,对实施中国版材料基因组计划的发展战略、技术路线、政策措施等提出建议。     

Phase-field method and Materials Genome Initiative （MGI）

Predicting and controlling the microstructure evolution within a material are considered as the‘‘holy grail’’of materials science and engineering.Many important engineering materials are designed by controlling their phase transformations and microstructure evolution.Examples include the improvement of mechanical properties through solid-state precipitation reactions in Nibased superalloys and age-hardened Al alloys,the useful dielectric properties and electro-mechanical coupling effects by manipulating the phase transitions in ferroelectric crystals,and the memory effect of shape-memory alloys by utilizing martensitic transformations.Phase-field method has become the method of choice for modeling three-dimensional microstructure evolution for a wide variety of materials processes.This short article briefly discusses the potential roles that phase-field method can play in the Materials Genome Initiative.     

Development and application of phase diagrams for Li-ion batteries using CALPHAD approach

Phase diagrams provide fundamental knowledge about design map of new electrode materials for Li-ion batteries. The CALPHAD (CALculation of PHAse Diagrams) approach is widely applied to the development of phase diagrams and property diagrams in a thermodynamic language. Within the CALPHAD framework, the theoretical modeling can be performed to predict phase equilibria, thermodynamics, electrochemical and physical properties of electrodes. This review provides the successful application of high quality calculated phase diagrams and thermodynamic property diagrams in CALPHAD investigation to both cathodes and anodes of Li-ion batteries, including Li–Co–O, Li–Ni–O, Li–Co–Ni–O, Li–Mn–O, Li–Cu–O, Li–Si, Li–Sb and Li–Sn systems with. The intensive CALPHAD-type research may also predict electrochemical properties, cell performance of the Li-ion batteries to achieve more efficient development of electrode materials.     

Microstructure-based multiphysics modeling for semiconductor integration and packaging

Semiconductor technology and packaging is advancing rapidly toward system integration where the packaging is co-designed and co-manufactured along with the wafer fabrication. However, materials issues, in par- ticular the mesoscale microstructure, have to date been excluded from the integrated product design cycle of electronic packaging due to the myriad of materials used and the complex nature of the material phenomena that require a multiphysics approach to describe. In the context of the materials genome initiative, we present an overview of a series of studies that aim to establish the linkages between the material microstructure and its responses by considering the multiple perspectives of the various mul- tiphysics fields. The microstructure was predicted using thermodynamic calculations, sharp interface kinetic models, phase field, and phase field crystal modeling techniques. Based on the predicted mesoscale microstruc- ture, linear elastic mechanical analyses and electromigra- tion simulations on the ultrafine interconnects were performed. The microstructural index extracted by a method based on singular value decomposition exhibits a monotonous decrease with an increase in the interconnect size. An artificial neural network-based fitting revealed a nonlinear relationship between the microstructure index and the average yon Mises stress in the ultrafine interconnects. Future work to address the randomness of microstructure and the resulting scatter in the reliability is discussed in this study.     

High-throughput experimental tools for the materials genome initiative

The materials innovation infrastructure in the materials genome initiative(MGI)consists of three major components:computational tools,experimental tools,and digital data.This article will review experimental tools for high-throughput,high spatial resolution measurements of several materials properties such as elastic modulus,thermal conductivity,specific heat capacity,and thermal expansion.Application of these tools on compositionvarying samples such as diffusion multiples can be used to quickly and efficiently obtain composition–phase–structure–property relationships for materials property database establishment.They can also be used in conjunction with theoretical modeling to find and explain unusual effects to improve the predictability of models.More micron scale resolution experimental tools are in development.These high-throughput tools will be an essential part of MGI.     

First-principles calculation of crystalline materials genome: a preliminary study

The US President Obama launched the Materials Genome Initiative on June 24,2011,aimed at speeding up the pace of discovering,developing,manufacturing,and deploying advanced materials by at least twice as fast as is possible at present,at a fraction of the cost with the help of existing advanced computer technology.According to the authors’understanding to the event,this article will first give a brief discussion on the origin of material genome,its scientific implication,research significance,and the far-reaching influence of materials genome study to the developments of materials science and human society.Then,the subsequent contents will introduce the research progresses of the related works carried out by the authors’research group over the last decade,on the first-principles studies of crystalline materials genome.The highlights are focused on the method implementations for configuration optimization of lattice structure,first-principles calculations of various physical parameters on elastic,electronic,dielectric,and thermodynamic properties,and simulations of phase transition and particle transport in solids.The technical details for extending these methods to low-dimensional crystalline materials are also discussed.The article concludes with an outlook on the prospect of materials genome research.     

CALPHAD技术在稀土氯化物-碱土金属氯化物二元系相图中的应用

随着科学技术的不断发展,CALPHAD技术已经成为相图研究的一个非常重要的方法和手段．根据稀土氯化物一碱土金属氯化物二元系相图的实验数据,利用CALPHAD技术可以获得一系列热力学参数,这些热力学参数为稀土金属的冶炼工业生产提供了非常重要的指导．     

基于材料基因组计划的计算和数据方法

 材料基因组计划的核心理念,是通过计算、数据和实验“三位一体”的方式,变革传统的主要基于经验和实验的“试错法”材料研发模式,把发现、开发、生产和应用新材料的速度提高到目前的两倍。它旨在建立一个新的以计算模拟和理论预测优先、实验验证在后的新材料研发文化,从而取代现有的以经验和实验为主的材料研发的模式。本文论述如何通过计算和数据的方法加快新材料研发,介绍帮助加快新材料发现的高通量集成计算基础平台和软件框架MatCloud。     

生物质原料运输成本分析与物流网络设计

物流网络的设计对于生物质能源企业的发展至关重要,本文以包头市某企业作为研究对象,通过对生物质原料运输成本的归纳分析,在明确原料物流成本和收储点位置的前提下,构建生物质能物流网络模型。利用仿真优化、生物质能物流网络模型,能够达到运输成本、库存成本、运营成本最优的原料调度方案,从而为生物质能源企业的原料物流网络建设和优化提供一定的参考与借鉴价值。     

聚合物梯度结构非织造布的形态结构及其应用

梯度结构非织造布由于其结构特性在气悬体过滤工程中的应用越来越广.用梯度结构非织造布过滤气悬体的过程一般分为润湿、吸附、聚结三个过程.主要讨论非织造布材料增加其气悬体过滤性能的一些新技术及其过滤过程.     

梯度功能材料的制造方法及应用

梯度功能材料是组分和结构呈连续变化的先进材料 ,由于它具有优异的性能和特殊的功能 ,使其填补了合金化材料和复合材料应用领域的空白 ,具有广阔的应用前景。本文详细叙述了梯度功能材料的设计思想和制造方法 ,论述了梯度功能材料的应用领域及其研究现状。     

Materials as activator of future global science and technology challenges

The aim of this statement is to give a contribution towards the future, where for all, materials are the driven force for the transformations we aim to reach and for which a global common house is imperative to be established, as the International Union of Materials Research Societies, IUMRS aims to be the central vehicle for such, aiming to boost innovation to its maxima, without compromising vital global principles of opening science to the world.This is consolidated by 4 main principles: Circ...     

现代装饰画-现代重彩画的材料及技法

本文根据作者对现代重彩画的研究,着重介绍了现代重彩画的材料和技法.使更多的不了解现代艺术的人们了解和喜爱具有独特代表的现在重彩画.     

Nanopore-based sensing devices and applications to genome sequencing: a brief history and the missing pieces

A nanopore on an impermeable membrane, which separates two chambers containing electrolytic solu- tion, can be used as a nanometre-sized Coulter counter for single-molecule biological sensing. With an applied poten- tial, charged molecules are electrically dragged through the pore, and the analytical information is sequentially read out from the current blockades. Nucleic acid, which is an elec- trically charged polymer, is an ideal analyte for nanopore analysis and nanopore sequencing. With the advantages of high-speed, label-free and single-molecule resolution, a nanopore sequencer is considered to be the most promising candidate for the third-generation DNA sequencing. In this review, a brief history of nanopore sequencing to date is summarized and discussed along with future prospects. Although successfully demonstrated for known viral gen- ome sequences, the nanopore sequencing technique still requires missing pieces like improved accuracy, automation and throughput for clinical diagnosis-level applications.     

激光烧蚀靶材蒸发波模型的气体动力学与冲量耦合系数计算

本论文在Krokhin蒸发波模型气体动力学方程组的基础上,考虑了固体靶的熔解热以及沉积在液体层中的能量,通过迭带计算求解了激光烧蚀Al、Cu、Si、Ge样品材料时蒸发波的温度、压强、出射速度以及密度等气体动力学参量;利用改进的Pirri模型,计算了短脉冲激光与靶材料相互作用过程中的冲量耦合系数,讨论了样品尺寸以及光斑大小对于冲量耦合系数的影响.     

材料科学与工程专业开设材料力学课程的探讨

从材料科学与工程专业所开设的材料力学课程的特色以及该课程在专业知识体系和课程设置中的地位出发．阐述了材料科学与工程专业开设材料力学课程的必要性和重要性,并对该课程的授课内容和授课方式等注意事项进行了讨论。     

“一带一路”背景下我国能源合作网络分析及策略研究

“一带一路”倡议以能源合作为关键领域之一,中国将“加强能源基础设施互联互通合作,共同维护输油、输气管道等运输通道安全”作为重点工作。利用社会网络分析方法,计算网络中心性,分析合作“中心—边缘”特性。研究发现“一带一路”沿线国家石油贸易网络密度较高,石油贸易关系紧密,石油贸易合作区域分布性较强,具有明显的核心—边缘结构特征,并提出相应的对策建议及预警机制。     

“一带一路”项目风险管理与香港的角色

 “一带一路”项目主要集中在基础设施、农业化工、投资发展和文体休闲等领域。从宏观和中观层面着手,系统分析“一带一路”项目在沿线国家地缘政治、法律制度、风俗习惯与宗教信仰,以及中国在投融资体系、标准和规则对接、国际投资经验等方面面临的项目风险。在此基础上,结合香港的独特优势,提出香港在“一带一路”项目风险管理中可以发挥融资中心、国际仲裁平台、咨询服务平台、国际交流平台和规则对接平台这5个角色作用。