附件G：AuCuI（）化合物無序化過程的合金基因濃度跟蹤研究

G.1　混合焓實驗路徑的合金基因濃度跟蹤法

對于給定成分的合金，由等有序度Gibbs能平衡路徑法獲得最小Gibbs能（）-T路徑（見圖G.1（a）），在平衡等有序度（-T）網(wǎng)絡(luò)圖中繪制（-T ）亞平衡路徑（見圖G.1（b）），隨后相繼獲得混合Gibbs能（-T ）（見圖G.1（c）），有序度（σ-T ）（見圖G.1（d））、合金基因濃度（（-T）（見圖G.2）和其他性質(zhì)s,x（qs,x-T）亞平衡全息網(wǎng)絡(luò)路徑圖（見圖G.3～G.18）[6]：（-T）→（-T）→（σ-T）→（（）-T）→（q-T）s,xs,xs,x

圖G.1　AuCuI（）化合物無序化的EHNP和SHNP路徑圖Fig.G.1　EHNP- and SHNP-charts on disordering AuCuI（）：（a）Minimal mixed Gibbs energy-Tpath obtained by iso-order degree Gibbs energy equilibrium path method；（b）Experimental mixed enthalpy-T path method based on network chart of iso-order degree mixed enthalpies equilibrium paths, attaching equilibrium-T path；（c）（OABC）and（Oabc）paths of equilibrium and subequilibrium order→disorder transitions, wheredenoting superheated driving Gibbs energy；（d）σe（OABCD）and σs（OabcD）paths of equilibrium and subequilibrium order→disorder transitions, where Δσhdenoting hysteresis order degree

（To be continued）

圖G.2 AuCuI（）化合物無序化的合金基因濃度跟蹤圖Fig.G.2 AG-concentration SHNP charts on disordering AuCuI（）：（a）, （b）Three-dimension-T-i and-T-i SHNP charts；（c）, （d）Two-dimension iso-order degree-i and-i SHNP charts；（e）, （f）Two-dimension iso-Gibbs energy level-σ and-σ SHNP charts

圖 G.3 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的ΔGm-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.3 EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension mixed Gibbs energy ΔGm-T-σ EHNP chart with-T and-T paths；（b）-T and-T　paths

圖 G.4 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.4　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension mixed characteristic Gibbs energy ΔG?m-T-σ EHNP chart with-T and-T paths；（b）-T　and-T paths

圖G.5 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的ΔHm-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.5　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension mixed enthalpy ΔHm-T-σ EHNP chart with-T and-T paths；（b）-T and-T　paths

圖G.6　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的ΔEm-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.6　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension mixed potential energy ΔEm-T-σ EHNP chart with-T and-T paths；（b）-T and-T　paths

圖G.7 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的ΔVm-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.7　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension mixed volume ΔVm-T-σ EHNP chart with-T and-T paths；（b）-T and-T　paths

圖G.8　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的Sc-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.8　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension configurational entropy Sc-T-σ EHNP chart with-T and-T paths；（b）-T and-T paths

圖 G.9 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的ΔUm.v-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.9 EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension generalized vibration energy-T-σ EHNP chart with-T and-T paths；（b）-T　and-T paths

圖G.10 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的ΔSv-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.10　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension generalized vibration entropy ΔSv-T-σ EHNP chart with-T and-T paths；（b）-T and-T paths

圖 G.11 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的TSc-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.11　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension configurational entropy energy TSc-T-σ EHNP chart with-T and-T paths；（b）-T and-T paths

圖G.12　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的TΔSv-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.12　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension generalized vibration entropy energy TΔSv-T-σ EHNP chart with-T and-T paths；（b）-T　and-T paths

圖 G.13　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的ΔXv-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.13　EHNP charts with EHNP and SHNP curves of the first order thermodynamic properties on disordering AuCuI（）：（a）Three-dimension generalized vibration free energy ΔXv-T-σ EHNP chart with-T and-T paths；（b）-T　and-T paths

圖G.14　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的c-x-T平衡全息網(wǎng)絡(luò)路徑圖pFig.G.14　The second order thermodynamic properties （heat capacity）on disordering AuCuI（）：（a）-T and-T　paths on cp-x-T EHNP diagram；（b）-T and-T paths

圖G.15　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的c-T-σ平衡全息網(wǎng)絡(luò)路徑圖pFig.G.15　The second order thermodynamic properties （heat capacity）on disordering AuCuI（）：（a）-T and-T　paths on c-T-σ EHNP diagram；（b）-σ and-σ pathsp

圖 G.16　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的熱膨脹α-x-T平衡全息網(wǎng)絡(luò)路徑圖Fig.G.16　The second order thermodynamic properties （thermal expansion coefficient）on disordering AuCuI（）：（a）αe-T　and αs-T paths on α-x-T EHNP chart；（b）αe-T and αs-T paths

圖 G.17 AuCuI（）化合物無序化時載有平衡和亞平衡路徑的熱膨脹α-T-σ平衡全息網(wǎng)絡(luò)路徑圖Fig.G.17　The second order thermodynamic properties （thermal expansion coefficient）on disordering AuCuI（）：（a）αe-T　and αs-T paths on α-T-σ EHNP diagram；（b）αe-σ and αs-σ paths

（To be continued）

圖G.18　AuCuI（）化合物無序化時載有平衡和亞平衡路徑的活度a-平衡全息網(wǎng)絡(luò)路徑圖Fig.G.18　Activities on disordering AuCuI（）：（a）, （b）-T,-T and-T,-T paths on aAu-x-T and aCu-x-T EHNP diagrams；（c）, （d）-T,-T and-T,-T paths；（e）, （f）-T,-T and-T ,-T paths on a-T-σ and a-T-σ EHNP charts；（g,h）-σ,-σ and-σ,-σAuCupaths

G.2　AuCuI（）無序化路徑分析[6]

我們采用實驗生成焓路徑的合金濃度跟蹤法，確定了AuCuI（）化合物的統(tǒng)計非均勻亞平衡和遞次性有序一無序轉(zhuǎn)變路徑：AuCuI（）→AuCu（H）→PTP-AuCu →SPAP-AuCu（L）→AuCu（D）。該路徑的動力學特征與加熱速度的關(guān)系受RA-SA機制、過熱驅(qū)動Gibbs能、跳變有序度，以及高溫時原子一空位移動機制等控制：

1）當0≤T＜Tonset（593 K）時，它是有序度不變的AuCuI（）亞穩(wěn)期。

2）當Tonset＜T≤620 K，1.000＞σs≥0.990時，它是高有序度合金AuCu（H）的生長期（見圖9（a）和（b））。它具有晶胞尺度的不均勻性：含有較多的3（RA-SA）晶胞的早期一（RA-SA）晶胞區(qū)，含有較少的3（RA-SA）晶胞的中期一（RA-SA）晶胞區(qū)，沒有3（RA-SA）晶胞的晚期一AuCuI（）晶胞區(qū)（見圖G.19（c））。

3）當620 K＜T≤650 K，0.990＞σs≥0.925時，它是統(tǒng)計周期反向（SPAP）AuCuII區(qū)的生長期（見圖9（c）和（d））。它具有區(qū)域尺度的不均勻性：含有較多的3（RA-SA）晶胞的原早期一（RA-SA）晶胞區(qū)成長為早期一（SPAP）-AuCuII區(qū)，含有較少的3（RA-SA）晶胞的原中期一（RA-SA）晶胞區(qū)成長為含有較多的3（RA-SA）晶胞的中期一（RA-SA）晶胞區(qū)，原晚期一AuCuI（）晶胞區(qū)成長為含有較少的3（RA-SA）晶胞的晚期一（RA-SA）晶胞區(qū)（見圖G.19（d））。此時，亞平衡合金具有區(qū)域尺度的不均勻性：AuCu（H）區(qū)和SPAP-AuCuII區(qū)共存，它可稱之為“偽二相（PTP）”AuCu合金。

4）當650 K＜T＜683 K，0.925＞σs＞0.807時，它是SPAP-AuCuII合金的成熟期（見圖9（e）和（f））。在此階段，SPAP-AuCuII合金含有早期一，中期一和晚期一（SPAP）-AuCuII區(qū)。

5）當0.807≥σs≥0.786時，它是SPAP-AuCuII合金的跳變期（見圖9（g）和（h））。在此階段，跳變合金基因濃度呈現(xiàn)最大“涌現(xiàn)”現(xiàn)象。跳變溫度Tj由跳變有序度和過熱驅(qū)動Gibbs能決定，后者與加熱速度有關(guān)。

6）當0.4545≥σs＞0時，它是低有序度AuCu（L）合金的存在期（見圖9（g）和（h））。當σs=0時，即T≥Tc（683 K），合金AuCu（D）處于無序狀態(tài)。

圖 G.19　AuCuI（）化合物無序化時3（RA-SA）機制和晶胞尺度與區(qū)域尺度不均勻性簡圖Fig.G.19　The 3（RA-SA）mechanism and schemes of cell-scale and region-scale heterogeneities on disordering AuCuI（）：（a）AG arranging structure after A-manner alternating in 3（RA-SA）mechanism of threepairs in a single cell；（b）AG arranging structure after B-manner alternating in 3（RA-SA）mechanism of threepairs in a single cell；（c）AuCu（H）alloy containing three regions with cell-scale heterogeneity；（d）PTP-[AuCuI（H）+PAP-AuCuII] alloy containing three regions with region-scale heterogeneity；（e）AG arranging structure of a early SPAP-AuCuII cell

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（編輯何學鋒）