期刊文献+
共找到2篇文章
< 1 >
每页显示 20 50 100
Alloy gene Gibbs energy partition function and equilibrium holographic network phase diagrams of Au_3Cu-type sublattice system 被引量:3
1
作者 谢佑卿 聂耀庄 +2 位作者 李小波 彭红建 刘心笔 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2015年第1期211-240,共30页
Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that... Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree. 展开更多
关键词 au3cu compound au3cu-type sublattice system alloy gene Gibbs energy partition function equilibrium holographic network phase diagrams systematic metal materials science
下载PDF
FP-SSA框架中Au_3Cu型有序合金相的特征原子势能配分函数 被引量:4
2
作者 谢佑卿 聂耀庄 +3 位作者 李小波 刘心笔 彭红建 李艳芬 《中国有色金属学报》 EI CAS CSCD 北大核心 2011年第10期2489-2501,共13页
介绍以第一原理合金电子理论为基础的系统合金科学(FP-SSA)框架中Au3Cu型有序合金的特征原子势能(CAPE)配分函数。主要创新内容如下:以基本原子团{AiA u·[(I-i)Au,iCu]}和{AiC u·[(I-i)Au,iCu]}序列的中心特征原子Ai Au和AiC ... 介绍以第一原理合金电子理论为基础的系统合金科学(FP-SSA)框架中Au3Cu型有序合金的特征原子势能(CAPE)配分函数。主要创新内容如下:以基本原子团{AiA u·[(I-i)Au,iCu]}和{AiC u·[(I-i)Au,iCu]}序列的中心特征原子Ai Au和AiC u为结构单元序列,替代原子对和原子团,建立了合金相的特征原子排列模型;以配位原子团[(I-i)Au,iCu]对作用于特征原子势场影响的方式替代原子对能量相互作用和原子团能量相互作用方式,以特征原子势能能级代替原子对能级和原子团能级,建立了合金相的"特征原子势能相加定律",计算合金相及其组元的平均势能;在特征原子排列的简并因数与特征原子势能能级一致的条件下建立CAPE配分函数和计算组态熵。此函数揭示了当今流行的固溶体理论的不足之处,为建立特征Gibbs能配分函数奠定了基础。 展开更多
关键词 au3cu型有序合金 第一原理 系统合金科学 特征原子 势能 配分函数
下载PDF
上一页 1 下一页 到第
使用帮助 返回顶部