附件C：有序亞格子系統(tǒng)的全息網(wǎng)絡(luò)相圖

附件C：有序亞格子系統(tǒng)的全息網(wǎng)絡(luò)相圖

C.1　有序合金平衡有序無序轉(zhuǎn)變的最小Gibbs能路徑法

以計量成分Au3Cu化合物為例，介紹了合金平衡有序無序轉(zhuǎn)變的最小Gibbs能路徑計算法（見圖C.1）[8]。

圖C.1　計量成分Au3Cu 合金有序無序轉(zhuǎn)變的最小混合Gibbs能路徑法Fig.C.1　Minimal mixed Gibbs energy-Tpath on equilibrium orderdisorder transition of stoichiometric Au3Cu alloy：（a）Iso-order degree Gibbs energy-T path method；（b）Isothermal Gibbs energy-σ path method；（c）?）-T path on equilibrium orderdisorder transition of stoichiometric Au3Cu alloy；（d）σ-Tpath on equilibrium orderdisorder transition of stoichiometric Au3Cu alloy

以計量成分Au3Cu化合物為例，介紹了平衡有序無序轉(zhuǎn)變的全息網(wǎng)絡(luò)路徑圖（見圖C.2～C.4）[8]。

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圖C.2 AuCu（（）無序化時，一級熱力學(xué)性質(zhì)EHNP路徑圖3Fig.C.2　EHNP charts with EHNP curve of the first order thermodynamic properties on disordering AuCu（（）：（a）3 Three-dimension mixed Gibbs energy-T-σ EHNP chart with-T paths；（b）-Tpath；（c）Three-dimension mixed characteristic Gibbs energy-T-σ EHNP chart with-T path；（d）-T path；（e）Three-dimension mixed enthalpy ΔHm-T-σ EHNP chart with-T path；（f）-T path；（g）Three-dimension mixed potential energy ΔEm-T-σ EHNP chart with-T path；（h）-T path；（i）Three-dimension mixed volume ΔVm-T-σ EHNP chart with-T path；（j）-Tpath；（k）Three-dimension configurational entropy Sc-T-σ EHNP chart with-T path；（l）-T path；（m）Three-dimension generalized vibration energy ΔUm.v-T-σ EHNP chart with-T path；（n）-T　path；（o）Three-dimension generalized vibration entropy ΔSv-T-σ EHNP chart with-T path；（p）-T path；（q）Three-dimension configurational entropy energy TΔSc-T-σ EHNP chart with-T path；（r）-T path；（s）Three-dimension generalized vibration entropy energy TΔSv-T-σ EHNP chart with-T path；（t）-T path；（u）Three-dimension generalized vibration free energy ΔXv-T-σ EHNP chart with-T path；（v）-T path

圖C.3　AuCu（（）無序化時，二級熱力學(xué)性質(zhì)EHNP路徑圖3Fig.C.3　Second order thermodynamic properties （heat capacity and thermal expansion coefficient）on disordering Au3Cu（（）：（a）-T path on cp-x-T EHNP diagram；（b）-T path；（c）αe-T path on α-x-T EHNP chart；（d）αe-T path （These charts are calculated by temperature step ΔT=1 K and order degree step Δσ=0.00001）

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圖C.4 AuCu（（）無序化時活度路徑圖3Fig.C.4　Activities on disordering AuCu（（）：（a）, （b）-T and-T paths on aAu-x-T and aCu-x-T3EHNP diagrams；（c）, （d）-Tand-T paths；（e）, （f）-T and-T paths on aAu-T-σ and aCu-T-σ EHNP charts；（g）, （h）-σ and-σ paths