Crystalline to Amorphous Transition and Relative Stability of Amorphous Phase versus Solid Solution in the Cu–Ti System Studied by Molecular Dynamics Simulations

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概要

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• A relative stability of solid solutions versus amorphous phases in the Cu–Ti system has been studied by molecular dynamics simulations using an $n$-body potential. The simulations have shown that for the CuxTi100-x alloys, a spontaneous crystalline to amorphous transition takes place in the central composition region and that the energy of amorphous phases is lower than the solid solutions at $22\leq x\leq 71$ at. % owing to a fast energy drop of the former than the latter, in accordance with the thermodynamics analysis and experimental results. The detailed structural analysis showed that for the Cu-rich side, with increasing the Ti concentration, both the total average coordination number and the short range order chemically favoring unlike bonds are better allowed and more pronounced in the amorphous state than in the fcc solid solution. Therefore, the relative stability of both phases revealed by difference of energy is correlated with the structure change of the amorphous phase.

• 2010-06-15

著者

• Lai Wen

  Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University

• Bo Qin

  Laboratory of advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China

• Qin Bo

  Laboratory of advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China

関連論文

• Interfacial Reaction of W/Cu Examined by an n-body Potential through Molecular Dynamics Simulations
• Crystalline to Amorphous Transition and Relative Stability of Amorphous Phase versus Solid Solution in the Cu–Ti System Studied by Molecular Dynamics Simulations

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