Molecular Dynamics for Materials Modeling: A Practical Approach Using LAMMPS Platform
暫譯: 材料建模的分子動力學：使用 LAMMPS 平台的實用方法

本書專注於機械行為與結構評估之間的關聯，以及通過分子動力學技術使用大型原子/分子大規模平行模擬器（LAMMPS）平台的基本機制。它還介紹了LAMMPS中使用的程式碼架構及其語法的基本資訊。

Snehanshu Pal is presently working as an associate professor in the Department of Metallurgy and Materials Engineering, Indian Institute of Engineering Science and Technology, Shibpur, West Bengal, India. He previously worked at the National Institute of Technology (NIT), Rourkela, India for nine years (2014-2023). He has served as a postdoctoral fellow in the Department of Materials Science and Engineering, the Pennsylvania State University. He received his PhD in metallurgical and materials engineering from the Indian Institute of Technology, Kharagpur, India, in 2013. A-passionate researcher, critical thinker, and committed academician, Snehanshu Pal currently holds an assistant professor position at the Metallurgical and Materials Engineering Department of NIT, Rourkela, since 2014. His research focuses on the study of the deformation behavior of nanostructured material using MD simulation and modeling of metallurgical processes. He is eager to teach and pass on knowledge and is a highly motivated, reliable, dedicated, innovative, and student-oriented teacher in the elds of mechanical metallurgy, metallurgical thermodynamics, and atomistic modeling of materials.

Snehanshu Pal leads the Computational Materials Engineering and Process Modeling Research Group at NIT, Rourkela, a group dedicated to realizing the underlying physics behind the mechanical behavior of materials and simulating metallurgical processes (http: //www.snehanshuresearchlab.org). He has published more than 100 high-impact research articles in internationally reputed journals. He has supervised three doctoral theses and several master's theses. He is an investigator of numerous sponsored research projects and industrial projects. He has active research collaborations with esteemed universities across the globe (such as the University of Florida, the University of Manitoba, Université Lille, and the National Academy of Science of Belarus). In addition, Snehanshu Pal is associated with various esteemed technical and scientific societies such as the Indian Institute of Metals and Indian Institute of Engineers.

K. Vijay Reddy is a postdoctoral researcher in KU Leuven, Belgium, working primarily in the eld of computational materials engineering. He did his PhD at the Department of Metallurgical and Materials Engineering, National Institute of Technology (NIT), Rourkela, India, working on nanoscale behavior of materials and design of nano-processing techniques using atomistic simulation techniques. His doctoral research focuses on investigating the material processing of nanoscale metallic systems using molecular dynamics simulation processes. Apart from the doctoral research eld, he has worked on multiple research projects and published more than 30 research articles in high-quality journals over the years. He has demonstrated a strong command of computational skills, has been involved in developing many in-house simulation codes, and has gathered vast knowledge from all of his research experiences. Together with Dr. Snehanshu Pal, he has also been associated with various collaborations with esteemed universities across the globe (such as the University of Florida, University of Manitoba, and University of California Irvine). Apart from atomistic simulations, he has also worked with industrial collaborator Dr. Chandan Halder (manager, Mishra Dhatu Nigam Limited) in the eld of microstructure modeling. Vijay Reddy is an integral part of the Computational Materials Engineering and Process Modeling Research Group that is led by Dr. Snehanshu Pal at the National Institute of Technology, Rourkela, a group dedicated to realizing the underlying physics behind the mechanical behavior and processing of materials and simulating metallurgical processes (http: //www.snehanshuresearchlab.org).

**Snehanshu Pal** 目前在印度西孟加拉邦的印度工程科學與技術學院（Indian Institute of Engineering Science and Technology, Shibpur）擔任冶金與材料工程系的副教授。他之前在印度羅爾凱拉的國立技術學院（National Institute of Technology, NIT）工作了九年（2014-2023）。他曾在賓夕法尼亞州立大學（Pennsylvania State University）的材料科學與工程系擔任博士後研究員。他於2013年在印度喀拉格普爾的印度理工學院（Indian Institute of Technology, Kharagpur）獲得冶金與材料工程的博士學位。作為一位充滿熱情的研究者、批判性思考者和敬業的學者，Snehanshu Pal 自2014年以來在NIT羅爾凱拉的冶金與材料工程系擔任助理教授。他的研究專注於利用分子動力學模擬研究納米結構材料的變形行為及冶金過程的建模。他渴望教學並傳授知識，是一位高度積極、可靠、專注、創新且以學生為中心的教師，專注於機械冶金、冶金熱力學和材料的原子建模等領域。

Snehanshu Pal 領導著NIT羅爾凱拉的計算材料工程與過程建模研究小組，該小組致力於實現材料機械行為背後的基本物理原理並模擬冶金過程（http://www.snehanshuresearchlab.org）。他在國際知名期刊上發表了超過100篇高影響力的研究文章。他指導了三篇博士論文和幾篇碩士論文。他是多個贊助研究項目和工業項目的研究者，並與全球多所著名大學（如佛羅里達大學、曼尼托巴大學、里爾大學和白俄羅斯國家科學院）有著活躍的研究合作。此外，Snehanshu Pal 還與多個著名的技術和科學學會有關聯，如印度金屬學會和印度工程師學會。

**K. Vijay Reddy** 是比利時KU Leuven的博士後研究員，主要從事計算材料工程領域的工作。他在印度羅爾凱拉的國立技術學院（NIT）冶金與材料工程系獲得博士學位，研究材料的納米尺度行為及使用原子模擬技術設計納米加工技術。他的博士研究專注於利用分子動力學模擬過程研究納米尺度金屬系統的材料加工。除了博士研究領域外，他還參與了多個研究項目，並在高品質期刊上發表了超過30篇研究文章。他展現了強大的計算技能，參與開發了許多內部模擬代碼，並從所有研究經驗中積累了豐富的知識。與Snehanshu Pal博士一起，他還與全球多所著名大學（如佛羅里達大學、曼尼托巴大學和加州大學爾灣分校）有著多項合作。除了原子模擬外，他還與工業合作者Chandan Halder博士（Mishra Dhatu Nigam Limited經理）在微觀結構建模領域合作。Vijay Reddy是由Snehanshu Pal博士領導的NIT羅爾凱拉計算材料工程與過程建模研究小組的重要成員，該小組致力於實現材料的機械行為和加工背後的基本物理原理並模擬冶金過程（http://www.snehanshuresearchlab.org）。