First-Principles Approaches to Metals, Alloys, and Metallic Compounds

First-Principles Approaches to Metals, Alloys, and Metallic Compounds PDF Author: Richard Dronskowski
Publisher: MDPI
ISBN: 3038973580
Category : Electronic books
Languages : en
Pages : 181

Get Book Here

Book Description
(This book is a printed edition of the Special Issue "First-Principles Approaches to Metals, Alloys, and Metallic Compounds" that was published in Metals

First-Principles Approaches to Metals, Alloys, and Metallic Compounds

First-Principles Approaches to Metals, Alloys, and Metallic Compounds PDF Author: Richard Dronskowski
Publisher: MDPI
ISBN: 3038973580
Category : Electronic books
Languages : en
Pages : 181

Get Book Here

Book Description
(This book is a printed edition of the Special Issue "First-Principles Approaches to Metals, Alloys, and Metallic Compounds" that was published in Metals

First-Principles Approaches to Metals, Alloys, and Metallic Compounds

First-Principles Approaches to Metals, Alloys, and Metallic Compounds PDF Author: Richard Dronskowski
Publisher:
ISBN: 9783038973591
Category :
Languages : en
Pages :

Get Book Here

Book Description


Special Issue "First-Principles Approaches to Metals, Alloys, and Metallic Compounds"

Special Issue Author: Richard Dronskowski
Publisher:
ISBN:
Category :
Languages : en
Pages :

Get Book Here

Book Description


Statics and Dynamics of Alloy Phase Transformations

Statics and Dynamics of Alloy Phase Transformations PDF Author: Patrice E.A. Turchi
Publisher: Springer Science & Business Media
ISBN: 1461524768
Category : Science
Languages : en
Pages : 725

Get Book Here

Book Description
The study of phase transformations in substitutional alloys, including order disorder phenomena and structural transformations, plays a crucial role in understanding the physical and mechanical properties of materials, and in designing alloys with desired technologically important characteristics. Indeed, most of the physical properties, including equilibrium properties, transport, magnetic, vibrational as well as mechanical properties of alloys are often controlled by and are highly sensitive to the existence of ordered compounds and to the occurrence of structural transformations. Correspondingly, the alloy designer facing the task of processing new high-performance materials with properties that meet specific industrial applications must answer the following question: What is the crystalline structure and the atomic configuration that an alloy may exhibit at given temperature and concentration? Usually the answer is sought in the phase-diagram of a relevant system that is often determined experimentally and does not provide insight to the underlying mechanisms driving phase stability. Because of the rather tedious and highly risky nature of developing new materials through conventional metallurgical techniques, a great deal of effort has been expended in devising methods for understanding the mechanisms contrOlling phase transformations at the microscopic level. These efforts have been bolstered through the development of fully ab initio, accurate theoretical models, coupled with the advent of new experimental methods and of powerful supercomputer capabilities.

Metal and Alloy Bonding - An Experimental Analysis

Metal and Alloy Bonding - An Experimental Analysis PDF Author: R. Saravanan
Publisher: Springer Science & Business Media
ISBN: 1447122046
Category : Technology & Engineering
Languages : en
Pages : 165

Get Book Here

Book Description
Charge density analysis of materials provides a firm basis for the evaluation of the properties of materials. The design and engineering of a new combination of metals requires a firm knowledge of intermolecular features. Recent advances in technology and high-speed computation have made the crystal X-ray diffraction technique a unique tool for the determination of charge density distribution in molecular crystal. Methods have been developed to make experimental probes capable of unraveling the features of charge densities in the intra- and inter-molecular regions of crystal structures. In Metal and Alloy Bonding - An Experimental Analysis, the structural details of materials are elucidated with the X-ray diffraction technique. Analyses of the charge density and the local and average structure are given to reveal the structural properties of technologically important materials. Readers will gain a new understanding of the local and average structure of existing materials. The electron density, bonding, and charge transfer studies in Metal and Alloy Bonding - An Experimental Analysis contain useful information for researchers in the fields of physics, chemistry, materials science, and metallurgy. The properties described in these studies can contribute to the successful engineering of these technologically important materials.

First-Principles Prediction of Structures and Properties in Crystals

First-Principles Prediction of Structures and Properties in Crystals PDF Author: Dominik Kurzydlowsk
Publisher: MDPI
ISBN: 3039216708
Category : Science
Languages : en
Pages : 128

Get Book Here

Book Description
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

Physical Metallurgy of Refractory Metals and Alloys

Physical Metallurgy of Refractory Metals and Alloys PDF Author: E. M. Savitskii
Publisher: Springer Science & Business Media
ISBN: 1468415727
Category : Technology & Engineering
Languages : en
Pages : 296

Get Book Here

Book Description
The principal reasons which induced the authors to write this book and the features of the book are set forth in the preface to the Russian edition. That section of the science of metals which in Russian is called "metallovedenie" or the "physical chemistry of metals" is generally referred to in scientific and technical literature published in the English language by the term "physical metallurgy." These concepts are much broader than the term" metallography," used in the scientific and technical literature of various countries, and applied solely to research on the interrelationships of the structure and proper ties of metals and alloys. Each science must have its own subject and its own method of research. Certainly, all specialists will agree that metals and alloys, including their solid solutions, mechanical mix tures, and metallic compounds, form the subject of "physical metallurgy" or "physical chemis try of metals." The aim of this science. is to produce a theory and to elucidate the experimental relationships which ought finally to make it possible to calculate quantitatively alloys Of given properties for any working conditions and parameters.

First principles modeling of metallic alloys and alloy surfaces

First principles modeling of metallic alloys and alloy surfaces PDF Author: Heikki Pitkänen
Publisher:
ISBN: 9789522149831
Category : Alloys
Languages : en
Pages : 40

Get Book Here

Book Description


Alloys and Intermetallic Compounds

Alloys and Intermetallic Compounds PDF Author: Cristina Artini
Publisher: CRC Press
ISBN: 1351647652
Category : Science
Languages : en
Pages : 267

Get Book Here

Book Description
This book focuses on the role of modeling in the design of alloys and intermetallic compounds. It includes an introduction to the most important and most used modeling techniques, such as CALPHAD and ab-initio methods, as well as a section devoted to the latest developments in applications of alloys. The book emphasizes the correlation between modeling and technological developments while discussing topics such as wettability of Ultra High Temperature Ceramics by metals, active brazing of diamonds to metals in cutting tools, surface issues in medicine, novel Fe-based superconductors, metallic glasses, high entropy alloys, and thermoelectric materials.

Principles of Inorganic Materials Design

Principles of Inorganic Materials Design PDF Author: John N. Lalena
Publisher: John Wiley & Sons
ISBN: 1119486831
Category : Technology & Engineering
Languages : en
Pages : 720

Get Book Here

Book Description
Learn the fundamentals of materials design with this all-inclusive approach to the basics in the field Study of materials science is an important aspect of curricula at universities worldwide. This text is designed to serve students at a fundamental level, positioning materials design as an essential aspect of the study of electronics, medicine, and energy storage. Now in its 3rd edition, Principles of Inorganic Materials Design is an introduction to relevant topics including inorganic materials structure/property relations and material behaviors. The new edition now includes chapters on computational materials science, intermetallic compounds, and covalent compounds. The text is meant to aid students in their studies by providing additional tools to study the key concepts and understand recent developments in materials research. In addition to the many topics covered, the textbook includes: • Accessible learning tools to help students better understand key concepts • Updated content including case studies and new information on computational materials science • Practical end-of-chapter exercises to assist students with the learning of the material • Short biographies introducing pioneers in the field of inorganic materials science For undergraduates just learning the material or professionals looking to brush up on their knowledge of current materials design information, this text covers a wide range of concepts, research, and topics to help round out their education. The foreword to the first edition was written by the 2019 Chemistry Nobel laureate Prof. John B. Goodenough.