...
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Free Energy Differences between Ag—Cu Nanophases with Different Chemical Order
【24h】

Free Energy Differences between Ag—Cu Nanophases with Different Chemical Order

机译:不同化学顺序的Ag-Cu纳米相之间的自由能差

获取原文
获取原文并翻译 | 示例
           

摘要

Molecular dynamics simulations have been employed to study the thermodynamic stability of nanometer-sized Ag_(50)Cu_(50) spherical particles with radius in the range between 1 and 10 nm. Four different structural arrangements of Ag and Cu atoms were considered, namely an unmixed phase in which Ag and Cu are separated by a coherent interface, two core—shell systems with Ag shells and Cu cores and vice versa and a perfect random solid solution. All of these cases share the same crystallographic arrangement of atoms but a different chemical order. Free-energy differences between the unmixed phase and the other ones were estimated according to the Bennett's method. It is shown that free-energy differences scale inversely with the particle radius. The results obtained also provide information on fundamental thermodynamic properties such as surface and interface free energies.
机译:分子动力学模拟已用于研究半径在1到10 nm之间的纳米尺寸Ag_(50)Cu_(50)球形颗粒的热力学稳定性。考虑了Ag和Cu原子的四种不同的结构排列,即一个非混合相,其中Ag和Cu被一个相干的界面隔开,两个核-具有Ag壳和Cu核的壳系统,反之亦然,以及一个完美的随机固溶体。所有这些情况共享相同的原子晶体排列,但化学顺序不同。未混合相和其他相之间的自由能差异是根据Bennett方法估算的。结果表明,自由能差与粒子半径成反比。获得的结果还提供了有关基本热力学性质的信息,例如表面和界面自由能。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号