Materials Reports  2019, Vol. 33 Issue (Z2): 222-225 |
| INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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| First Principles Study of the Structure and Stability of Lan(n=2—10) SmallClusters |
| WANG Chengmeng1, WANG Haiyan1,2, GAO Xueyun2, NIU Jianyu1, LIANG Mengfei1
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1 School of Material and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010;
2 Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Baotou 014010 |
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Abstract Clusters represented the initial state of condensed matter, which was a special phase in the transition of various substances from atoms and molecules to bulk substances. Through the study of rare earth clusters, it was helpful to understand the morphology and mechanism of rare earth elements in matrix materials, so as to further understand the physical and chemical properties of atomic clusters, and provide theoretical support and predictability for the design and research of materials. In this paper, the general gradient approximation (GGA) in density functional theory was used to optimize the structure, analyze the energy and vibration frequency of Lan(n= 2—10) clusters, and obtained the lowest energy structure of La clusters. By calculating and analyzing the average binding energy, energy gap, dissociation energy, second-order energy diffe-rence and total density of states of the ground state structure, it was considered that the stability of the cluster is higher when the atomic number n was 2, 4, 6, or 8. A small decrease in the density of states at the Fermi surface led to the occurrence of this odd-even oscillation phenomenon.
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Published: 25 November 2019
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| Fund:This work was financially supported by the National Natural Science Foundation of China (51961030),the Inner Mongolia Natural Science Foundation (2019MS05013),and the Inner Mongolia Autonomous Region Youth Talent Support Program (NJYT-19-A21). |
About author:: Chengmeng Wang received his B.E. degree in School of materials science and Engineering, University of Jinan in Sep. 2013—Jul. 2017 and is studying for the M.E. Degree of Materials Engineering in College of Mate-rials and Metallurgy, Inner Mongolia University of Science and Technology. He has published 1 journal papers as the first author. His research work is mainly focused on the basic research of controlled rolling and cooling process and microstructure control of rare earth microalloyed steel and the precipitation behavior of copper-rich phase during aging process of copper-bearing steel, which is supported by the National Na-tural Science Foundation of China.
Haiyan Wang obtained her Ph.D. degree in School of Materials Science and Engineering, Beijing University of Science and Technology. She is currently a professor and master’s supervisor of Inner Mongolia University of Science and Technology. She was the ninth batch of “grassland talents” in Inner Mongolia Autonomous Region, the leading young talent in science and technology and the new century 321 talent in Inner Mongolia Autonomous Region, the backbone young and middle-aged talents in Baotou City’s “5512 Project”. She was also a member of the Youth Work Committee of the Heat Treatment Branch of the China Society of Mechanical Engineering, the Material Processing Physics and Numerical Simulation Committee of the China Mechanical Engineering Society and the International Federation of Materials Processing Physics and Numerical Simulation, the project letter review expert of NSFC. And she was a reviewer of Chin. Phys. B,Rare Metal Materials and Engineering (Chinese and English Versions),Journal of Engineering Science and Journal of Iron and Steel Research.
She has hosted 3 national natural science funds, 6 provincial and ministerial level scientific research projects, and participated in 7 other provincial and ministerial level projects, published more than 50 journal papers, autho-rized 8 national invention patents and published 4 books. Her main research fields include: research and development of high performance metal materials based on rare earth and niobium resources; theoretical calculation and nume-rical simulation of the microstructure of metal materials; mechanism research and performance control of precipitation phase evolution of structural materials and so on. She has trained 16 masters and more than 60 undergraduates. |
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