Ramakrishnan, R and Sankarasubramanian, R and Choudhury, AN and Gururajan, MP (2024) Modeling Properties and Phenomena at High Temperatures: Atomistic and Phase-Field Approaches. [Book Chapter]
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In this chapter, we describe atomistic methods (molecular dynamics and Monte Carlo) as well as phase-field approaches (phase-field crystal and phase field) for modeling the properties and phenomena at high temperatures. The basic theoretical background of molecular dynamics simulation is described and theoretical frameworks for the calculation of various properties are provided. The phase-field model is described in two sections, namely, solidification and microstructural evolution in solids. In all cases, we describe the formulation along with the implementational details. The chapter also contains results that are hard to come by in the materials literature (such as the derivation of the traveling wave solutions for the Allen�Cahn equation) and pointers to open-source code suites and softwares. Thus, this chapter will be a very useful resource for early career researchers interested in exploring the mathematical and numerical aspects of these models as well as those who are interested in using these models to study different aspects of materials properties and phenomena. The chapter ends with some pointers to expected developments and future directions. © 2024 Elsevier Ltd. All rights reserved.
| Item Type: | Book Chapter |
|---|---|
| Publication: | Treatise on Process Metallurgy: Volume 1: Process Fundamentals |
| Publisher: | Elsevier |
| Additional Information: | The copyright for this article belongs to Elsevier. |
| Department/Centre: | Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy) |
| Date Deposited: | 14 Sep 2024 11:32 |
| Last Modified: | 14 Sep 2024 11:32 |
| URI: | http://eprints.iisc.ac.in/id/eprint/84882 |
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