Computational Design of Engineering Materials


A revolution has been underway for several decades, transforming materials engineering from costly and time-consuming process of trial-and-error experimental “materials by discovery” to “intelligent materials design” enabled by computational tools, CALPHAD (Calculation of phase diagrams)-type scientific databases (also named as Materials Genome database), and calculation-guided experiments. Recently with the rapid development of computational tools at different scales and related databases, materials design has become the research hotspot in different disciplines, including materials science, metallurgy, physics, chemistry, geology, and bio-technology, etc. The most important trend is to integrate multi-scale computational tools for materials design, such as CALPHAD technique, first-principles calculations in atomistic scale, phase-field simulation in meso-scale, and finite element analysis in macro scale. However, most of relevant books published so far do not reflect this important trend. Moreover, how to design engineering materials through a step-by-step procedure using these multi-scale computational tools and related databases has not been demonstrated in previous books. Our book is written to fill the aforementioned two gaps.

One unique feature of the book is that about its half part presents for the first time a wide spectrum of various computational methods used for materials design of engineering materials within a single volume, followed by a step-by-step demonstration for design of a wide range of engineering materials in another half part of this book. The book is jointly written by a coordinated team of six experts in these fields, so that all chapters, methods, and case studies are interlinked and refer to each other where appropriate, avoiding duplication. The fundamentals of computational thermodynamics, thermophysical properties, first-principles calculations, mesoscale simulation methods, and crystal plasticity finite element method are introduced using ordinary-language explanations as far as possible. Consequently, the non-specialist reader with a general science or engineering background shall understand these tools deep enough to consider their applicability and assess the results. In particular, the important role of CALPHAD and its scientific databases for materials design are highlighted. The utmost importance of CALPHAD and related databases is also reflected by recent formation of a Materials Applications Group in Tesla of Elon Musk to accelerate replacement of legacy alloys with designed alternatives to enable a higher level of full system optimization.

Case studies for design of a wide range of materials, including steels, light alloys, superalloys, cemented carbides, hard coating,and energy materials are described through the step-by-step methodology in detail. These case studies demonstrate in detail how real-world materials can be designed, being of general reference to the computational design of other engineering materials.

Online ancillary material is available with input files for computational design software related to the well-designed examples and case studies. These ancillary materials provide the reader with hands-on experience in simulation and modeling software. Free trial/education versions of leading software packages are considered if available. Step-by-step instructions to perform and repeat the simulations discussed in the book serves the deeper understanding of methods and examples for materials design.

The book aims at both graduate and undergraduate students as well as non-specialist researchers in materials science and engineering, including metallic materials, metallurgy, and chemistry, and intended to be an introductory as well as a reference book for design of various engineering materials. This book is a ‘must-have’ for students, engineers, and researchers of the material community and related fields.

几十年的材料研发变革,正将材料工程从耗时耗力的试错实验的 “发现材料 “转变为由计算工具、“CALPHAD(相图计算)类型的科学数据库(又称材料基因数据库)”和计算指导的实验构成的 “智能材料设计”。近年来,随着不同尺度的计算工具和相关数据库的快速发展,材料设计已成为材料科学、冶金、物理、化学、地质、生物技术等不同学科的研究热点。最重要的趋势是整合多尺度计算工具,如CALPHAD技术、原子尺度的第一性原理计算、介观尺度的相场模拟和宏观尺度的有限元分析用于材料设计。然而,迄今为止出版的大多数相关书籍都没有体现这一重要趋势,也没有明确如何使用这些多尺度的计算工具和相关的数据库逐步设计工程材料。上述两个空白呼吁一部新著作来填补。




本书面向材料科学与工程领域及相关专业的研究生和本科生以及非专业研究人员,包括金属材料、非金属材料、冶金、化学和物理等,旨在成为各种工程材料设计的入门书和参考书,是材料界和相关领域的学生、工程师和研究人员的 “必备读物”。

Computational Design of Engineering Materials by Yong Du, Rainer Schmid-Fetzer, Jincheng Wang, Shuhong Liu, Jianchuan Wang and Zhanpeng Jin

Title: Computational Design of Engineering Materials

Authors: Yong Du 杜勇, Rainer Schmid-Fetzer, Jincheng Wang 王锦程, Shuhong Liu 刘树红, Jianchuan Wang 王建川 and Zhanpeng Jin 金展鹏

ISBN: 9781108494106

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About the Author: Yong Du

Yong Du is a full professor at Central South University (CSU) of China. He received his PhD from CSU in 1992. From 1993 to 2003, he continued his research in Tokyo Institute of Technology, University of Barcelona, Clausthal University of Technology, University of Vienna, and University of Wisconsin at Madison. He was selected to be National Outstan...

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About the Author: Rainer Schmid-Fetzer

Rainer Schmid-Fetzer is Professor Emeritus at Clausthal University of Technology (TU Clausthal), Germany. He received his PhD from TU Clausthal in 1977. With background in metallurgy and physics he earned merits in thermodynamics, solidification, interface reactions and applications to designing alloys. His career comprised research at University o...

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