PDF

LET 0402 35

Christopher N. Varney, Gus L. W. Hart

2026enalloysthermodynamicsmodelingmagnesiumcluster expansion

Abstract

Language:

Encouraged by the success of first-principles cluster expansion methods for large-scale modeling of cubic alloys, we are developing a mixed-space cluster expansion approach for hexagonal-close-packed alloys. Our objective is to develop an explicit strain model, an essential component of cluster expansion models for modeling precipitate formation. Methodologically, we illustrate the method using magnesium alloys containing calcium and yttrium, two common additives in magnesium alloys, while detailing the necessary treatments for coherency strain. Results indicate that the island-like cluster expansion approach cannot fully account for the energetic effects of atomic relaxations without a separate and explicit treatment of the coherency strain, with significant lattice mismatches observed for yttrium and calcium. The parametrization of the coherency strain with hexagonal harmonics provides the explicit strain term needed for a cluster expansion, enhancing our understanding of elastic properties in magnesium alloys. This combined with first-principles calculations yields a predictive model for coherent precipitate formation and phase stability in a variety of magnesium alloys.

Download

Cite This Work

@article{3968af02-d34c-4645-bbf2-d116e1385ca8,
  title={LET 0402 35},
  author={Christopher N. Varney and Gus L. W. Hart},
  year={2026},
  language={en}
}
TY  - JOUR
TI  - LET 0402 35
AU  - Christopher N. Varney
AU  - Gus L. W. Hart
PY  - 2026
LA  - en
ER  -

Similar Items

10.1007 bf03378099.pdf Burwell, Blair ( WeLib.org )

Blair Burwell

The exhaustion of current vanadium sources and the emergence of new applications are driving the need for innovative methods of extraction. The aim of

2026enPDF

Quenching theory and technology B Liéséciâc; International Federation for Heat Treatment and ( WeLib.org )

2026enPDF

Artificial intelligence-aided materials design: AI-algorithms and case studies on alloys and metallurgical processes

Rajesh Jha, Bimal Kumar Jha

This book describes the application of artificial intelligence (AI) and machine learning (ML) concepts to develop predictive models that can be used t

2022enPDF

Extractive Metallurgy 1

Alain Vignes

This book provides a comprehensive overview of the fundamental principles of extractive metallurgy, with a specific focus on basic thermodynamics and

2011enPDF

AN INTRODUCTION TO THE METALLURGY OF STEEL AND ITS ALLOYS

Robert A. Francis

This document serves as a comprehensive introduction to the metallurgy of steel and its alloys, focusing on various aspects of iron and steel manufact

2017enPDF

Effect of Incorporation of Sulfation in Columnar Modeling of Oxidized Copper Minerals on Predictions of Leaching Kinetics

Elena Bruce, Rossana Sepúlveda

Mathematical modeling of columnar leaching is a useful tool for predicting and evaluating the kinetics of copper extraction. One commonly used model f

2024enPDF