Temperature dependent structural evolution in liquid Ag50Ga50 alloy
Temperature dependent structural evolution in liquid Ag50Ga50 alloy
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DOI：
10.1088/1361-648x/aa996c
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发表时间：
2018-01
期刊：
影响因子：
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通讯作者：
Yu Su;Xiaodong Wang;Qing Yu;Qingping Cao;U. Ruett;Dongxian Zhang;Jianzhong Jiang
中科院分区：
文献类型：
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作者：
Yu Su;Xiaodong Wang;Qing Yu;Qingping Cao;U. Ruett;Dongxian Zhang;Jianzhong Jiang
用原位高能X射线衍射实验结合第一性原理分子动力学(FPMD)模拟研究了Ag50Ga50合金液态原子结构演化与温度的关系。实验数据表明，在1050 K左右存在可逆的结构交叉，在1100 K左右的电阻率和绝对热电动势的变化强烈支持X射线衍射结果。此外，FPMD模拟还揭示了部分配位数和原子扩散系数在约12 0 0 K附近随温度变化的反常行为，说明实验观察到的结构和性质的变化可能与在10 5 0-12 0 K附近液体中Ag和Ga原子之间的重新分配有关。这一发现将引发对贵金属-多价金属特别是一般金属液体结构演化的更多研究。
The temperature dependence of atomic structural evolution in liquid Ag50Ga50 alloy has been studied using an in situ high energy x-ray diffraction (XRD) experiment combined with first-principles molecular dynamics (FPMD) simulations. The experimental data show a reversible structural crossover at the temperature of about 1050 K. Changes in both electrical resistivity and absolute thermoelectric power at about 1100 K strongly support the XRD results. Additionally, FPMD simulations reveal the abnormal temperature dependent behavior of partial coordination number and atomic diffusivity at about 1200 K, elucidating that the partition experimentally observed changes in structure and properties could be linked with the repartition between Ag and Ga atoms in the liquid at around 1050–1200 K. This finding will trigger more studies on the structural evolution of noble-polyvalent metals in particular and metallic liquids in general.