Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys

The Sections In This Book Are Devoted To New Approaches And Usages Of Stainless Steels, The Influence Of The Environments On The Behavior Of Certain Classes Of Steels, New Structural Concepts To Understand Some Fatigue Processes, New Insight On Strengthening Mechanisms, And Toughness In Microalloyed Steels. The Kinetics During Tempering In Low-alloy Steels Is Also Discussed Through A New Set-up That Uses A Modified Avrami Formalism. Accurate description of materials requires the most advanced atomic-scale techniques from both experimental and theoretical areas. In spite of the vast number of available techniques, however, the experimental study of the atomic-scale properties and phenomena even in simple solids is rather difficult. In steels the challenges become more complex due to the interplay between the structural, chemical and magnetic effects. On the other hand, advanced computational methods based on density functional theory ensure a proper platform for studying the fundamental properties of steel materials from first-principles. In 1980{u2019}s the first-principles description of the thermodynamic properties of elemental iron was still on the borderline of atomistic simulations. Today the numerous application- oriented activities at the industrial and academic sectors are paired by a rapidly increasing scientific interest. This is reflected by the number of publications on ab initio steel research, which has increased from null to about one thousand within the last two decades. Our research group has a well established position in developing and applying computational codes for steel related applications. Using our ab initio tools, we have presented an insight to the electronic and magnetic structure, and micromechanical properties of austenite and ferrite stainless steel alloys. In the present contribution, we review the most important developments within the ab initio quantum mechanics aided steel design with special emphasis on the role of magnetism on the fundamental properties of alloy steels 00 preface_Alloy Steel - Properties and Use......Page 1 Part 1_Stainless Steels: New Approaches and Usages......Page 11 01_Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys......Page 13 02_Review – Metallic Bipolar Plates and Their Usage in Energy Conversion Systems......Page 39 Part 2_ New Insight in Microalloyed and Low-Alloy Steels......Page 61 03_Comments About the Strengthening Mechanisms in Commercial Microalloyed Steels and Reaction Kinetics on Tempering in Low-Alloy Steels......Page 63 04_Effect of Niobium on HAZ Toughness of HSLA Steels......Page 97 Part 3_Behaviour of Steels: Influence of the Enviroments......Page 119 05_Environmentally Assisted Cracking Behavior of Low Alloy Steels in Simulated BWR Coolant Conditions......Page 121 06_Influence of Dissolved Hydrogen on Stress Corrosion Cracking Susceptibility of Nickel Based Weld Alloy 182......Page 141 07_SMAW Process in Terms of the Amount of Oxygen......Page 165 08_Advanced Austenitic Heat-Resistant Steels for Ultra-Super-Critical (USC) Fossil Power Plants......Page 181 Part 4_Fatigue in Steels: From the Basic to New Concepts......Page 211 09_Metal Fatigue and Basic Theoretical Models: A Review......Page 213 10_A New Systemic Study Regarding the Behaviour of Some Alloy Steels During Low Cycles Fatigue Process......Page 247