【摘要】：鎳基高溫合金廣泛應(yīng)用于航空發(fā)動(dòng)機(jī)渦輪盤(pán)、渦輪葉片以及后機(jī)匣等熱端部件。這些部件被加工成最終產(chǎn)品前都至少要經(jīng)歷一次凝固過(guò)程。熔體作為凝固組織的母態(tài),在本質(zhì)上影響著形核以及枝晶的生長(zhǎng),從而影響凝固組織的特征,進(jìn)一步影響零部件的力學(xué)性能和使用壽命。正確認(rèn)識(shí)鎳基高溫合金熔體的結(jié)構(gòu)對(duì)發(fā)展凝固理論以及調(diào)控鎳基高溫合金凝固組織有著非常明顯的積極意義。由于鎳基高溫合金中除了基體元素Ni以外,仍有多種合金化元素如Al、Ti、Ta、Nb、Cr、Mo、W和Re等,合金化元素之間復(fù)雜的相互作用導(dǎo)致鎳基高溫合金熔體結(jié)構(gòu)的研究與分析相當(dāng)困難,研究相對(duì)簡(jiǎn)單的純金屬Ni以及二元鎳基合金的熔體結(jié)構(gòu)無(wú)疑是一種較好的選擇。本文采用從頭算分子動(dòng)力學(xué)方法研究了純Ni(輔之以純Al)和二元合金Ni_(1-x)M_x(M=Al、Ti、Ta、Nb、Cr、Mo、W和Re)熔體的局域結(jié)構(gòu)。主要結(jié)論如下:Ni熔體中存在豐富的1551、1541和1431鍵對(duì),較多的1661、1441鍵對(duì)和少量的1422、1421、1321等鍵對(duì)。Ni熔體中的配位多面體序呈多樣性。在Ni熔體中發(fā)現(xiàn)了完整的二十面體序,但該類(lèi)短程序在Ni熔體中并不占主導(dǎo)地位。Ni熔體的FCC和HCP短程序含量極少。隨著溫度從2123K降低至1473K,Ni熔體的配位數(shù)增大,熔體中的1661、1551和1441鍵對(duì)含量增加而其余的鍵對(duì)減少,同時(shí)有序程度相對(duì)較高的配位多面體序含量增加。與Ni熔體類(lèi)似,Al熔體中也存在豐富的1551、1541和1431鍵對(duì),但是Al熔體中1422、1421和1321鍵對(duì)含量相對(duì)較多。在各自熔點(diǎn)附近,Al熔體比Ni熔體有序程度低。Al熔體中的配位多面體序也呈多樣性。Al熔體中存在少量完整的二十面體序,FCC和HCP短程序極少。在943~1523K溫度區(qū)間,隨著溫度升高,Al熔體的配位數(shù)基本上線性地減小。隨著溫度升高,Al熔體中的1661、1651、1551、1541、1441和1431鍵對(duì)的含量逐漸降低,1321、1311、1301、1211和1201鍵對(duì)的含量逐漸增多,熔體變得更加無(wú)序。Al熔體的自擴(kuò)散系數(shù)在943~1073K和1073~1523K兩個(gè)溫度區(qū)間滿足不同的Arrhenius關(guān)系,這主要是中心原子周?chē)嬖?個(gè)和6個(gè)15xx+1431鍵對(duì)的配位多面體序含量在1073K附近隨溫度的非單調(diào)或非線性的演變導(dǎo)致的。Ni_(1-x)M_x(M=Al、Ti、Ta、Nb、Mo和W)熔體中Ni-M相互作用強(qiáng)于Ni-Ni與M-M相互作用;Ni1-xCrx熔體中Ni-Ni相互作用強(qiáng)于Ni-Cr相互作用;Ni1-xRex熔體中Re-Re相互作用與Ni-Re相互作用強(qiáng)度接近,強(qiáng)于Ni-Ni相互作用。在Ni_(1-x)M_x熔體中Ni-Ni、Ni-M和M-M三類(lèi)相互作用的競(jìng)爭(zhēng)導(dǎo)致熔體中表現(xiàn)出不同的化學(xué)序。隨著溶質(zhì)濃度增大至0.25,Ni_(1-x)M_x(M=Al、Ti、Ta和Nb)熔體的Cargill-Spaepen化學(xué)序參數(shù)ηNi M持續(xù)地增大,Ni1-xMox和Ni1-xWx熔體的ηNi M先增大后減小,Ni1-xCrx和Ni1-xRex熔體ηNi M值一直較小。Ni_(1-x)M_x(M=Al、Ti、Ta和Nb)熔體中的溶質(zhì)原子盡量分散在熔體中以便于形成盡量多的Ni-M鍵。隨著溶質(zhì)濃度增大至0.25,這些Ni-M鍵可形成類(lèi)似閃鋅礦結(jié)構(gòu)的Ni-M網(wǎng)絡(luò)。該網(wǎng)絡(luò)導(dǎo)致熔體的偏結(jié)構(gòu)因子與總結(jié)構(gòu)因子在低q值區(qū)(1.0~2.2?-1)出現(xiàn)預(yù)峰。在所研究的八種Ni_(1-x)M_x熔體中都存在豐富的1551、1541和1431鍵對(duì),以及較多的1661和1441鍵對(duì)。這些熔體中以Ni-Ni和Ni-M為根鍵的1661、1551和1441鍵對(duì)含量大體上隨著溶質(zhì)濃度的增大而減少。這些熔體中的配位多面體序都呈多樣性。這些熔體中存在少量完整的二十面體短程序,極少的FCC和HCP短程序。Ni0.852Al0.148熔體在1723~2073K溫度區(qū)間發(fā)生了液-液結(jié)構(gòu)轉(zhuǎn)變。差熱分析實(shí)驗(yàn)證實(shí)了該熔體的液-液結(jié)構(gòu)轉(zhuǎn)變。當(dāng)溫度從1923K升高至1948K,Ni0.852Al0.148熔體的偏配位數(shù)ZAl Ni突然大幅減小,ZAl Al突然大幅增大,化學(xué)序參數(shù)ηNi Al突然大幅減小。Ni0.852Al0.148熔體的液-液結(jié)構(gòu)轉(zhuǎn)變存在明顯的焓變(LL(35)H?578 Jmol-1)和熵變(LL(35)S?0.3 Jmol-1K-1),屬于一級(jí)相變。隨著溫度升高,大體上Ni0.87Nb0.13和Ni0.852W0.148熔體中的ZNi Ni和ZNi M連續(xù)地減小;ZNb Nb和ZWW連續(xù)地增大;化學(xué)序參數(shù)ηNi Nb和ηNi W連續(xù)地減小。在本文所研究的溫度區(qū)間內(nèi),Ni0.87Nb0.13和Ni0.852W0.148熔體中沒(méi)有發(fā)現(xiàn)類(lèi)似于Ni0.852Al0.148熔體的液-液結(jié)構(gòu)轉(zhuǎn)變。
[Abstract]:The nickel-based high-temperature alloy is widely used in the hot end parts such as the aero-engine turbine disk, the turbine blade and the rear case. These components are subjected to a solidification process at least once before being processed into the final product. As the mother state of the solidified structure, the melt influences the nucleation and the growth of the dendrites, thus affecting the characteristics of the solidified structure, and further affecting the mechanical properties and the service life of the components. The correct understanding of the structure of the nickel-based high-temperature alloy melt has very significant positive significance to the development of the solidification theory and the control of the solidification structure of the nickel-based high-temperature alloy. in addition to that matrix element Ni in the nickel-based high-temperature alloy, a variety of alloying elements, such as Al, Ti, Ta, Nb, Cr, Mo, W and Re, etc., are still present, and the complex interaction between the alloying elements results in a considerable difficulty in the research and analysis of the melt structure of the nickel-based high-temperature alloy, The research of the relatively simple pure metal Ni and the melt structure of the binary nickel-based alloy is no doubt a good choice. The local structure of pure Ni (supported by pure Al) and binary alloy Ni _ (1-x) M _ x (M = Al, Ti, Ta, Nb, Cr, Mo, W and Re) is studied by means of ab initio molecular dynamics. The main conclusions are as follows: There are abundant 1551,1541 and 1431 key pairs in the Ni melt, and more 1661,1441 bond pairs and a small number of key pairs 1422,1421 and 1321. The order of the coordination polyhedra in the Ni melt is diverse. The complete icosahedral order is found in the Ni melt, but the short process is not dominant in the Ni melt. The content of the FCC and HCP short procedures for the Ni melt is very low. With the decrease of the temperature from 2123 K to 1473 K, the coordination number of the Ni melt is increased, the content of 1661,1551 and 1441 in the melt is increased, while the remaining bond pairs decrease while the order degree of the coordination polyhedra with relatively high degree of order is increased. Similar to the Ni melt, there are abundant 1551,1541 and 1431 bond pairs in the Al melt, but the content of 1422,1421 and 1321 in the Al melt is relatively high. In that vicinity of the respective melting point, the Al melt is less ordered than the Ni melt. The order of the coordination polyhedra in the Al melt is also different. There is a small amount of complete icosahedral order in the Al melt, and the FCC and HCP short procedures are very few. The coordination number of the Al melt decreases linearly with the increase of the temperature in the 943-1523K temperature range. As the temperature increases, the content of the bond pairs 1661,1651,1551,1541,1441 and 1431 in the Al melt is gradually reduced, and the content of the key pairs of 1321,1311,1301,1211 and 1201 is gradually increased, and the melt becomes more disordered. The self-diffusion coefficient of the Al melt satisfies the different Arrhenius relationship between 943-1073K and 1073-1523K, which is mainly caused by the non-monotonic or non-linear evolution of the coordination polyhedrin with 5 and 6 15xx + 1431 bond pairs around the central atom in the vicinity of 1073K. The interaction of Ni-M in the melt of Ni _ (1-x) M _ x (M = Al, Ti, Ta, Nb, Mo and W) is stronger than that of Ni-Ni and M-M; the interaction of Ni-Ni in the Ni1-xCrx melt is stronger than that of Ni-Cr; the interaction of Re-Re in the Ni1-xRex melt is close to that of the Ni--Re, and is stronger than that of the Ni--Ni interaction. The interaction of Ni-Ni, Ni-M and M-M in the Ni _ (1-x) M _ x melt results in different chemical sequences in the melt. As the solute concentration is increased to 0.25, the Cargill-Sphaepen chemical sequence parameters of Ni _ (1-x) M _ x (M = Al, Ti, Ta, and Nb) melt continue to increase, and the Ni1-xMox and Ni1-xWx melt have a smaller Ni-M value, and the Ni1-xCrx and Ni1-xRex melt--Ni-M values have been small. The solute atoms in the melt of Ni _ (1-x) M _ x (M = Al, Ti, Ta, and Nb) are dispersed as far as possible in the melt to facilitate the formation of as many Ni-M bonds as possible. These Ni-M bonds may form a wurtzite structure-like Ni-M network as the concentration of the solute increases to 0.25. The network results in a pre-peak between the partial structural factor of the melt and the total structural factor in the low q-value region (1.0-2.2? -1). There are abundant 1551,1541 and 1431 bond pairs in the investigated eight Ni _ (1-x) M _ x melt, as well as more of 1661 and 1441 bond pairs. The content of the bonds 1661,1551, and 1441 of Ni-Ni and Ni-M as the root bonds in these melts is substantially reduced as the concentration of the solute increases. The order of the coordination polyhedra in these melts is diverse. A small number of complete icosahedral short procedures exist in these melts, with minimal FCC and HCP short procedures. The transition of liquid-liquid structure occurred in the temperature range of 1723-2073K by Ni0.82Al0.148 melt. The change of liquid-liquid structure of the melt was confirmed by differential thermal analysis. When the temperature increased from 1923 K to 1948 K, the partial coordination number ZAl Ni of the melt of Ni0.852Al0.148 was abruptly decreased, and the Al-Al of ZAl was suddenly increased, and the chemical sequence parameter, such as Ni-Al, was abruptly decreased. The transition of liquid-liquid structure of Ni0. 852Al0.148 melt has a significant potential change (LL (35) H?578 Jmol-1) and entropy change (LL (35) S? 0.3 Jmol-1K-1), which is a grade-change. As the temperature increases, the ZNiNi and ZNiM in the melt of the general Ni0.87Nb0.13 and Ni0. 852W0.148 melt are continuously reduced; the ZNb and ZWW are continuously increased; the chemical sequence parameters are continuously reduced by the Ni Nb and the ZNiW. The transition of the liquid-liquid structure similar to the melt of Ni0.852Al0.148 was not found in the melt of Ni0.87Nb0.13 and Ni0.852W0.148 in the temperature range studied in this paper.
【學(xué)位授予單位】：上海交通大學(xué)
【學(xué)位級(jí)別】：博士
【學(xué)位授予年份】：2015
【分類(lèi)號(hào)】：TG132.3;TG111.4

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