Metallic glass-forming composition range of the Cu-Zr-Ti ternary system determined by molecular dynamics simulations with many-body potentials

B. Qin; W.S. Lai

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Metallic glass-forming composition range of the Cu-Zr-Ti ternary system determined by molecular dynamics simulations with many-body potentials

机译：通过多体势的分子动力学模拟确定Cu-Zr-Ti三元体系的金属玻璃形成成分范围

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摘要

An n-body Cu-Zr-Ti potential is constructed and applied to evaluate a glass-forming composition range (GFR) of the Cu-Zr-Ti ternary system by molecular dynamics simulations using a solid-solution model, which is formed via random substitution of solvent atoms by a certain number of solute atoms. It is found that the GFR of the Cu-Zr-Ti ternary system is located within an approximate distorted quadrilateral composition region, in which the solid solutions are unstable and spontaneously collapse to form amorphous phases. The compositions of the four vertexes of the distorted quadrilateral are determined to be Cu_22Zr_78Ti_0, Cu_24Zr_0Ti_76, Cu_56Zr_0Ti_44, and Cu_72Zr_28Ti_0, respectively. In addition, the simulation results are in good agreement with the experimental observations and compatible with some empirical rules.

机译：构造n体Cu-Zr-Ti电位并将其应用于通过固溶模型通过分子动力学模拟通过随机形成的Cu-Zr-Ti三元体系的玻璃形成组成范围（GFR）溶剂原子被一定数量的溶质原子取代。发现Cu-Zr-Ti三元体系的GFR位于近似扭曲的四边形组成区域内，其中固溶体不稳定并且自发塌陷以形成非晶相。确定变形的四边形的四个顶点的成分分别为Cu_22Zr_78Ti_0，Cu_24Zr_0Ti_76，Cu_56Zr_0Ti_44和Cu_72Zr_28Ti_0。此外，仿真结果与实验观察结果吻合良好，并与一些经验法则兼容。

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《Journal of Materials Research》 |2011年第4期|p.547-560|共14页
作者
B. Qin; W.S. Lai;
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作者单位

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

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

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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正文语种 eng
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Metallic glass-forming composition range of the Cu-Zr-Ti ternary system determined by molecular dynamics simulations with many-body potentials

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