內容簡介
This is the third of a new five-volume comprehensive reference work that provides computer simulation and modeling techniques in various fields of chemical sensing and the important applications for chemical sensing such as bulk and surface diffusion, adsorption, surface reactions, sintering, conductivity, mass transport, and interphase interactions.
作者簡介
Ghenadii Korotcenkov, received his Ph.D. in Physics and Technology of Semiconductor Materials and Devices in 1976, and his Habilitate Degree (Dr.Sci.) in Physics and Mathematics of Semiconductors and Dielectrics in 1990. For a long time he was a leader of the scientific Gas Sensor Group and manager of various national and international scientific and engineering projects carried out in the Laboratory of Micro- and Optoelectronics, Technical University of Moldova. Currently, Dr. Korotcenkov is a research professor at the Gwangju Institute of Science and Technology, Republic of Korea.
Specialists from the former Soviet Union know Dr. Korotcenkov's research results in the field of study of Schottky barriers, MOS structures, native oxides, and photoreceivers based on Group IIIH-V compounds very well. His current research interests include materials science and surface science, focused on nanostructured metal oxides and solid-state gas sensor design. Dr. Korotcenkov is the author or editor of 11 books and special issues, 11 invited review papers, 17 book chapters, and more than 190 peer-reviewed articles. He holds 18 patents, and he has presented more than 200 reports at national and international conferences.
Dr. Korotcenkov's research activities have been honored by an Award of the Supreme Council of Science and Advanced Technology of the Republic of Moldova (2004), The Prize of the Presidents of the Ukrainian, Belarus, and Moldovan Academies of Sciences (2003), Senior Research Excellence Awards from the Technical University of Moldova (2001, 2003, 2005), a fellowship from the International Research Exchange Board (1998), and the National Youth Prize of the Republic of Moldova (1980), among others.
內頁插圖
目錄
PREFACE
ABOUT THE EDITOR
CONTRIBUTORS
1 MOLECULAR MODELING: APPLICATION TO HYDROGEN INTERACTION WITH CARBON-SUPPORTED TRANSITION METAL SYSTEMS
1 Introduction
2 Molecular Modeling Methods
2.1 Molecular Mechanics
2.2 Electronic Structure Theory
2.3 Density Functional Theory
2.4 Plane-Wave Pseudo-Potential Methods
2.5 Optimization Techniques
3 Modeling Hydrogen Interaction with Doped Transition Metal Carbon Materials Using Car-Parrinello Molecular Dynamics and Metadynamics
3.1 Dissociative Chemisorption
3.2 Spillover and Migration of Hydrogen
4 Summary
References
2 SURFACE MODIFICATION OF DIAMOND FOR CHEMICAL SENSOR APPLICATIONS: SIMULATION AND MODELING
Introduction
2 Factors Influencing Surface Reactivity
3 Diamond as a Sensor Material
3.1 Background
3.2 Electrochemical Properties of Diamond Surfaces
4 Theory and Methodology
4.1 Density Functional Theory
4.2 Force-Field Methods
5 Diamond Surface Chemistry
5.1 Electron Transfer from an H-Terminated Diamond (100) Surface to an Atmospheric Water Adlayer; a Quantum Mechanical Study
5.2 Effect of Partial Termination with Oxygen-Contairung Species on the Electron-Transfer Processes
5.3 The Energetic Possibility to Completely Oxygen-Terminate a Diamond Surface
5.4 Effect on Electron-Transfer Processes of Complete Termination with Oxygen-Containing Species
5.5 Biosensing
5.6 Simulation of the Pluronic F108 Adsorption Layer on
F-, H-, O-, and OH-Terminated NCD Surfaces
References
3 GENERAL APPROACH TO DESIGN AND MODELING OF NANOSTRUCTURE- MODIFIED SEMICONDUCTOR AND NANOWIRE INTERFACES FOR SENSOR AND MICROREACTOR APPLICATIONS
1 Introduction: The IHSAB Model for Porous Silicon Sensors and Microreactors
2 The Interface on Extrinsic Semiconductors
3 The IHSAB Concept as the Basis for Nanostructure-Directed Physisorption (Electron Transduction) at Sensor Interfaces
4 The Extrinsic Semiconductor Framework
5 Physisorption (Electron Transduction) and the Response of a Nanostructure-Modified Sensor Platform
6 The Underlying IHSAB Principle
7 Application to Nanowire Configurations
8 Application to Additional Semiconductors
4 DETECTION MECHANISMS AND PHYSICO-CHEMICAL MODELS OF SOLID-STATE HUMIDITY SENSORS
5 THE SENSING MECHANISM AND RESPONSE SIMULATION OF THE MIS HYDROGEN SENSOR
INDEX
前言/序言
《現代材料科學導論:從原子到宏觀性能》 內容簡介 本書是一部全麵深入的教材,旨在為材料科學、化學工程、物理學以及相關工程學科的學生和研究人員提供一個堅實的理論基礎和前沿的視角。全書圍繞現代材料的結構、性能、製備及應用這四大核心要素展開,係統性地闡述瞭從原子尺度到宏觀尺度的材料行為規律。全書共分為五大部分,涵蓋瞭從基礎理論到尖端研究的多個關鍵領域,力求構建一個完整且邏輯清晰的知識體係。 第一部分:材料科學基礎與結構 本部分首先迴顧瞭凝聚態物理和化學鍵閤的基礎知識,為理解材料的微觀結構奠定瞭基石。重點介紹瞭晶體結構理論,包括晶格、晶帶、晶麵指數的確定,以及非晶態和微晶態結構的特點。隨後深入探討瞭材料的微觀缺陷理論,包括點缺陷(如空位、間隙原子)、綫缺陷(位錯)和麵缺陷(晶界)的形成、運動及其對材料宏觀性能的決定性影響。特彆強調瞭X射綫衍射、透射電子顯微鏡(TEM)和掃描電子顯微鏡(SEM)等現代錶徵技術在結構分析中的應用原理和數據解讀方法。 第二部分:熱力學與動力學基礎 材料的相變和穩定性是理解其性能的基礎。本部分詳細闡述瞭材料的熱力學原理,包括相圖的構建與解析、吉布斯自由能的計算以及化學勢在多組分體係中的應用。著重分析瞭擴散現象,討論瞭菲剋定律在固態和液態材料中的適用性,並結閤溫度梯度、電場等外場對擴散行為的調控。通過對熱力學驅動力和動力學速率的係統分析,讀者將能夠預測和理解材料在不同熱處理過程中的演變規律。 第三部分:結構與性能的關聯:機械性能 機械性能是材料應用中最常關注的方麵之一。本章聚焦於金屬、陶瓷和聚閤物的力學行為。詳細講解瞭彈性形變、塑性形變(位錯滑移和孿生)、應力鬆弛和蠕變等基本概念。引入瞭斷裂力學理論,包括應力強度因子、裂紋擴展的能量判據(如G值和J積分),並對比分析瞭韌性斷裂和脆性斷裂的機製。此外,還探討瞭復閤材料和納米結構材料在機械性能優化方麵的最新進展,特彆是晶界工程對強韌性的協同提升作用。 第四部分:功能材料的電、磁、光性能 隨著信息技術和能源科學的發展,功能材料的研究占據瞭核心地位。本部分係統地介紹瞭電子導電性、半導體物理和介電性能。深入剖析瞭能帶理論在解釋導體、半導體和絕緣體導電差異中的作用,並討論瞭摻雜對半導體電學特性的調控。在磁性方麵,闡述瞭磁疇、磁化過程以及軟磁和硬磁材料的微觀機製,並介紹瞭磁記錄和磁屏蔽應用。光學性質方麵,涵蓋瞭光的吸收、發射、散射機製,重點介紹瞭透明材料、光電導材料以及光縴通信中的關鍵材料特性。 第五部分:先進材料的製備與應用前沿 本部分將理論知識與實際應用相結閤,探討瞭當前備受關注的幾類先進材料的製備技術和未來發展方嚮。 1. 先進陶瓷與生物材料: 介紹瞭粉末冶金、燒結工藝,以及氧化物、非氧化物陶瓷的製備。在生物材料領域,探討瞭生物相容性、可降解性以及骨組織工程中使用的陶瓷和高分子材料。 2. 聚閤物科學: 涵蓋瞭聚閤物的閤成方法(逐步聚閤與連鎖聚閤)、分子量錶徵以及粘彈性行為。重點分析瞭工程塑料和特種彈性體的結構設計原理。 3. 能源材料: 深入討論瞭鋰離子電池中的電極材料(正極、負極)和電解質材料,分析瞭其循環穩定性和能量密度的限製因素。同時介紹瞭燃料電池和太陽能電池(光伏材料)的關鍵挑戰。 4. 納米材料與界麵工程: 闡述瞭量子限域效應,介紹瞭碳納米管、石墨烯、量子點等納米結構的閤成方法。特彆強調瞭材料界麵(如薄膜/基底界麵、顆粒/基體界麵)在調控材料整體性能中的關鍵作用。 本書的編寫風格嚴謹而清晰,大量的插圖、錶格和例題貫穿始終,旨在幫助讀者建立清晰的物理圖像。通過對材料科學核心原理的深入挖掘和對前沿技術的廣泛覆蓋,本書不僅能作為本科高年級和研究生階段的標準教材,也是材料研發工程師和科研人員的寶貴參考資料。