کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5488161 | 1524073 | 2017 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Towards understanding the dissolving behaviors of oxygen at finite temperature in Au and Ag: First-principles total energy and phonon spectrum calculations
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک اتمی و مولکولی و اپتیک
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
By first-principles total energy and vibration spectrum calculations, we predict the impurity oxygen (O) dissolving behaviors at-finite temperature in Au and Ag. The temperature effect is considered by the lattice expansion and phonon vibration energy. An O atom is invariably preferable to stay at the tetrahedral interstitial site rather than the octahedral interstitial site over the whole temperature regime 200-1200 K in two metals. The O solution energy referring to the static O chemical potential μO (T=â0 K) decreases with temperature, while the O solution energy in reference to the temperature-dependent O chemical potential μO (Tâ 0 K) increases with the increasing temperature. Meanwhile, phonon vibration energy plays a crucial role in the O dissolving behavior with temperature. Based on the obtained temperature-dependent O solution energy, we predict the O concentration over the temperature range 200-1200 K in both metals. Due to that the above data of O dissolving behaviors are rather scarce in both experiment and calculation, our theoretical predictions can provide a very useful reference for purification of Au and Ag as noble metals in industry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Journal of Physics - Volume 55, Issue 2, April 2017, Pages 218-229
Journal: Chinese Journal of Physics - Volume 55, Issue 2, April 2017, Pages 218-229
نویسندگان
Xu Zhang, Mingli Wang, Qinglong Yao, Kun Jie Yang, Juan Hua, Yue-Lin Liu,