This book aims to provide a comprehensive understanding of the multi-scale mechanics of high entropy alloys (HEAs). High entropy alloys are an emerging class of materials with unique structural and mechanical properties, attributed to their core effects such as high configurational entropy, sluggish diffusion, lattice distortion, and cocktail effects. The initial chapters introduce the fundamentals of HEAs, including synthesis routes, phase stability, and microstructural features. Special emphasis is placed on computational approaches, where molecular dynamics (MD) simulations and machine learning (ML)-assisted modelling are employed to predict thermodynamic, kinetic, and mechanical responses of HEAs at different length and time scales. Subsequent chapters explore the mechanical behaviour of HEAs under various deformation regimes and environmental conditions. The later chapters connect computational results with experimental observations, presenting case studies where simulations and ML models guide the interpretation of material performance. Challenges associated with large-7scale synthesis, property validation, and transferability of computational models to real-world applications are also discussed, along with future research directions. This book is intended to serve as a critical resource for researchers, engineers, and graduate students working in the field of materials science and engineering.

Sandeep Kumar Singh is currently working as a Post-Doctoral Fellow in the Department of Materials and Environmental Science, Institute of Industrial Science, The University of Tokyo, Tokyo, Japan. He completed his Ph.D. in the Department of Mechanical Engineering at IIT Roorkee, India in December 2022. He holds M. Tech (MMMUT Gorakhpur) in Computer integrated manufacturing and B. Tech (IERT, Allahabad) in Mechanical Engineering. His research interests include multi-scale molecular modeling and simulations of high entropy alloys, development of novel and industrially significant hydrogen storage materials, and data driven modeling of metals and alloys.

Akarsh Verma is working as an Assistant Professor at the UPES (University of Petroleum and Energy Studies), Dehradun, India. He obtained Ph.D. in Mechanical Engineering from the Indian Institute of Technology Roorkee, India; and did his postdoctoral research work at Osaka University, Japan, and Brigham Young University (BYU), USA.  His area of interest is computational mechanics, computational chemistry, quantum mechanics, molecular dynamics, nanocomposites, etc. He has various international fellowships/awards (Japan Society for the Promotion of Science (JSPS) Postdoctoral Fellowship, Japan; J. William Fulbright Doctoral Research Fellowship, USA; Early Career Training Grant award for Early Career Researchers from the Communications Materials (Nature Journal); Researcher Development Grant from the Royal Society of Chemistry (RSC), UK; Excellence in Doctoral Research Award for the Best Ph.D. thesis research work at Indian Institute of Technology (IIT) Roorkee, India; Doctoral Research Scholarship by the Department of Science and Technology (DST), Government of India and Ministry of Human Resource Development (MHRD), Government of India; PG Scholarship by the All India Council for Technical Education (AICTE), India) to his credit. He has also been recognised by Stanford University's list of the world's Top 2% of the Most-Cited Scientists in Single Year Citation Impact from 2020-2024.