期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 110, 期 25, 页码 10068-10072出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1307967110
关键词
metal liquids; bond lengths; contraction
资金
- National Key Basic Research Program of China [2012CB825700]
- National Natural Science Foundation of China [10979002, 50920105101, 51071141, 51050110136, 11179026, 10904127]
- Natural Science Foundation of Zhejiang Province [Z1110196]
- Zhejiang University-Helmholtz Cooperation Fund [IK Ch-0002]
- fundamental research funds for the central universities
- Department of Science and Technology of Zhejiang Province
- Zhejiang University
- Shanghai Supercomputer Center
- EFree, an Energy Frontier Research Center
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001057]
When a material is heated, generally, it dilates. Here, we find a general trend that the average distance between a center atom and atoms in the first nearest-neighbor shell contracts for several metallic melts upon heating. Using synchrotron X-ray diffraction technique and molecular dynamics simulations, we elucidate that this anomaly is caused by the redistribution of polyhedral clusters affected by temperature. In metallic melts, the high-coordinated polyhedra are inclined to evolve into low-coordinated ones with increasing temperature. As the coordination number decreases, the average atomic distance between a center atom and atoms in the first shell of polyhedral clusters is reduced. This phenomenon is a ubiquitous feature for metallic melts consisting of various-sized polyhedra. This finding sheds light on the understanding of atomic structures and thermal behavior of disordered materials and will trigger more experimental and theoretical studies of liquids, amorphous alloys, glasses, and casting temperature effect on solidification process of crystalline materials.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据