稀土元素在鎂晶界處偏析的第一性原理研究文獻綜述目錄TOC\o"1-3"\h\u22509稀土元素在鎂晶界處偏析的第一性原理研究文獻綜述 120071稀土鎂合金概述 1125362元素在晶界偏析的強化機制 3214833國內(nèi)外發(fā)展現(xiàn)狀 5近年來，鎂合金發(fā)展迅速，其缺點也慢慢展現(xiàn)，即塑性成形性和抗腐蝕性較差，于是研究學者提出了多種鎂合金的強化方法，如合金化、塑性變形和熱處理等強化手段。在眾多方法之中，利用稀土元素在鎂晶界處的偏析以強化晶界的強化手段脫穎而出。這種方法能夠有針對性地改善鎂合金的塑性，有效拓寬鎂合金的應用范圍。但是，用傳統(tǒng)的實驗研究手段很難完整地做出元素在鎂晶界偏析實驗過程，而且后續(xù)的觀察分析都較為困難，無法從微觀角度分析其強化力度和強化機制，非常消耗時間成本和人工成本。于是，有人提出通過第一性原理研究的手段來模擬元素在晶界處的偏析，這樣能夠實現(xiàn)高效率、低成本且有針對性的實驗研究。1稀土鎂合金概述稀土元素和鎂礦在我國都屬于優(yōu)勢資源，其中，我國鎂資源約占世界儲量的百分之七十ADDINEN.CITE<EndNote><Cite><Author>冀麗安</Author><Year>2020</Year><RecNum>38</RecNum><DisplayText><styleface="superscript">[20]</style></DisplayText><record><rec-number>38</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622393035">38</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>冀麗安</author></authors></contributors><titles><title>鎂合金及稀土鎂合金淺析</title><secondary-title>稀土信息</secondary-title></titles><periodical><full-title>稀土信息</full-title></periodical><pages>34-38</pages><number>05</number><keywords><keyword>稀土鎂合金</keyword><keyword>變形鎂合金</keyword><keyword>稀土元素</keyword></keywords><dates><year>2020</year></dates><isbn>2096-353X</isbn><call-num>15-1100/TF</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[20]。因此在我國發(fā)展稀土鎂合金無疑具有得天獨厚的優(yōu)勢。大量研究證明，在鎂合金中加入稀土元素可以有效做到細化晶粒和弱化織構ADDINEN.CITE<EndNote><Cite><Author>李波</Author><RecNum>37</RecNum><DisplayText><styleface="superscript">[21]</style></DisplayText><record><rec-number>37</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622392804">37</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>李波</author><author>劉峰</author><author>胡文鑫</author></authors></contributors><auth-address>包頭稀土研究院白云鄂博稀土資源研究與綜合利用國家重點實驗室;</auth-address><titles><title>輕稀土資源在鎂合金中的應用及研究進展</title><secondary-title>稀土</secondary-title></titles><periodical><full-title>稀土</full-title></periodical><pages>1-7</pages><keywords><keyword>稀土</keyword><keyword>鎂合金</keyword><keyword>強塑性</keyword><keyword>耐熱性</keyword><keyword>耐腐蝕性</keyword><keyword>導熱系數(shù)</keyword></keywords><dates></dates><isbn>1004-0277</isbn><call-num>15-1099/TF</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[21]。這恰恰可以針對性地改善鎂合金的不足，即塑性差、強度低。稀土元素是鑭系元素的簡稱，非常活潑，按照原子量可以分為三類，分別為輕稀土元素、中稀土元素和重稀土元素。稀土元素的加入可以使鎂合金的力學性能迅速提升，主要是從四個方面來改善其性能，分別是凈化作用、活化作用、細化作用和合金化作用ADDINEN.CITE<EndNote><Cite><Author>王紅煒</Author><Year>2017</Year><RecNum>41</RecNum><DisplayText><styleface="superscript">[22]</style></DisplayText><record><rec-number>41</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622395857">41</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>王紅煒</author><author>胡延明</author><author>連珍銳</author></authors></contributors><auth-address>中國京冶工程技術有限公司;</auth-address><titles><title>稀土元素對鎂合金產(chǎn)品的強化淺析</title><secondary-title>金屬世界</secondary-title></titles><periodical><full-title>金屬世界</full-title></periodical><pages>9-13</pages><number>01</number><keywords><keyword>鎂合金</keyword><keyword>微觀組織</keyword><keyword>稀土元素</keyword><keyword>鎂合金材料</keyword></keywords><dates><year>2017</year></dates><isbn>1000-6826</isbn><call-num>11-1417/TG</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[22]。其一，稀土元素活性高，可以與多種雜質發(fā)生反應，起到很好地凈化作用。其二，稀土元素可以作為合金的表面活性元素，這一點能夠很好地針對性改善鎂合金塑性差的問題，使鎂合金鑄造時的流動性增強。這為鎂合金的加工成形提供了很好的便捷之處。其三，稀土元素的加入可以促進晶粒細化，有效改善鎂合金性能。其四，在需要添加其他元素時，稀土元素也能夠很好的同添加元素形成金屬間化合物，這樣一來，鎂合金的鑄造性能能夠得到很大的改善。目前在稀土鎂合金應用時常使用的稀土元素及其作用機制如下表1.4所示ADDINEN.CITE<EndNote><Cite><Author>樊振中</Author><Year>2020</Year><RecNum>5</RecNum><DisplayText><styleface="superscript">[5]</style></DisplayText><record><rec-number>5</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1621320153">5</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>樊振中</author><author>陳軍洲</author><author>陸政</author><author>熊艷才</author></authors></contributors><auth-address>中國航發(fā)北京航空材料研究院;北京市先進鋁合金材料及應用工程技術研究中心;</auth-address><titles><title>鎂合金的研究現(xiàn)狀與發(fā)展趨勢</title><secondary-title>鑄造</secondary-title></titles><periodical><full-title>鑄造</full-title></periodical><pages>1016-1029</pages><volume>69</volume><number>10</number><keywords><keyword>鎂合金</keyword><keyword>研究現(xiàn)狀</keyword><keyword>發(fā)展趨勢</keyword><keyword>表面防護</keyword><keyword>微觀組織</keyword><keyword>力學性能</keyword></keywords><dates><year>2020</year></dates><isbn>1001-4977</isbn><call-num>21-1188/TG</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[5]。稀土鎂合金統(tǒng)稱為Mg-RE合金，這些合金普遍具有優(yōu)異的高溫力學性能和抗蠕變性能。目前，通過添加稀土元素可以實現(xiàn)多種強化手段ADDINEN.CITE<EndNote><Cite><Author>董天宇</Author><Year>2018</Year><RecNum>40</RecNum><DisplayText><styleface="superscript">[23]</style></DisplayText><record><rec-number>40</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622395325">40</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>董天宇</author></authors></contributors><auth-address>河北省特種設備監(jiān)督檢驗研究院廊坊分院;</auth-address><titles><title>高性能稀土鎂合金研究與應用進展</title><secondary-title>世界有色金屬</secondary-title></titles><periodical><full-title>世界有色金屬</full-title></periodical><pages>156-157</pages><number>19</number><keywords><keyword>稀土鎂合金</keyword><keyword>應用</keyword><keyword>發(fā)展</keyword></keywords><dates><year>2018</year></dates><isbn>1002-5065</isbn><call-num>11-2472/TF</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[23]，如固溶強化、細晶強化、彌散強化等，都可以對鎂合金進行有效的強化。表1.4鎂合金常用的稀土添加元素及其作用機制ADDINEN.CITE<EndNote><Cite><Author>樊振中</Author><Year>2020</Year><RecNum>5</RecNum><DisplayText><styleface="superscript">[5]</style></DisplayText><record><rec-number>5</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1621320153">5</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>樊振中</author><author>陳軍洲</author><author>陸政</author><author>熊艷才</author></authors></contributors><auth-address>中國航發(fā)北京航空材料研究院;北京市先進鋁合金材料及應用工程技術研究中心;</auth-address><titles><title>鎂合金的研究現(xiàn)狀與發(fā)展趨勢</title><secondary-title>鑄造</secondary-title></titles><periodical><full-title>鑄造</full-title></periodical><pages>1016-1029</pages><volume>69</volume><number>10</number><keywords><keyword>鎂合金</keyword><keyword>研究現(xiàn)狀</keyword><keyword>發(fā)展趨勢</keyword><keyword>表面防護</keyword><keyword>微觀組織</keyword><keyword>力學性能</keyword></keywords><dates><year>2020</year></dates><isbn>1001-4977</isbn><call-num>21-1188/TG</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[5]稀土元素作用機制La細化劑與變質劑，細化晶粒，提高力學性能，改善耐蝕性與阻燃性能Ce細化晶粒與網(wǎng)狀共晶體，合金純凈化，固溶強化，提高綜合力學性能Nd細化晶粒,改善耐熱性能，提高力學性能Gd改善微觀組織，提高合金室溫、高溫強度Y細化軋制態(tài)微觀組織，改善高溫力學性能和蠕變性能，提高綜合力學性能混合稀土細化晶粒組織，改善抗高溫蠕變、摩擦磨損、疲勞性能、阻燃性能，改變強化相的尺寸形貌、取向與析出密度，隨添加的含量先上升后下降RE元素在鎂合金制備的過程中，有稀土相的形成。這些稀土相多為細小顆粒狀，在鎂合金中彌散分布，而且多分布在晶粒和晶界上ADDINEN.CITE<EndNote><Cite><Author>張帥</Author><Year>2019</Year><RecNum>46</RecNum><DisplayText><styleface="superscript">[24]</style></DisplayText><record><rec-number>46</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622485410">46</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>張帥</author><author>李全安</author><author>朱宏喜</author><author>陳曉亞</author></authors></contributors><auth-address>河南科技大學材料科學與工程學院;有色金屬共性技術河南省協(xié)同創(chuàng)新中心;西安理工大學材料科學與工程學院;</auth-address><titles><title>Mg-Gd-Y系鎂合金的腐蝕與防護研究進展</title><secondary-title>材料保護</secondary-title></titles><periodical><full-title>材料保護</full-title></periodical><pages>158-165</pages><volume>52</volume><number>08</number><keywords><keyword>Mg-Gd-Y</keyword><keyword>鎂合金</keyword><keyword>腐蝕</keyword><keyword>防護</keyword><keyword>研究進展</keyword></keywords><dates><year>2019</year></dates><isbn>1001-1560</isbn><call-num>42-1215/TB</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[24]。本文中研究的就是在稀土元素Gd和Nd在鎂孿晶界面{1011}處的偏析對晶界性能的影響。根據(jù)過去研究總結來看，稀土相可以對晶界進行非常好的釘扎，這能夠阻礙變形過程中位錯的運動，通過彌散強化很好地改善材料的性能。在這些稀土元素之中，Y，Gd，Nd和Sc等在鎂合金中具有很好的固溶度和析出強化作用ADDINEN.CITE<EndNote><Cite><Author>楊力祥</Author><Year>2019</Year><RecNum>39</RecNum><DisplayText><styleface="superscript">[25]</style></DisplayText><record><rec-number>39</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622394702">39</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>楊力祥</author><author>肖旅</author><author>周海濤</author><author>田瑩</author><author>李飛</author><author>曾小勤</author><author>孫寶德</author><author>李中權</author></authors></contributors><auth-address>上海航天精密機械研究所;上海市先進高溫材料及其精密成形重點實驗室;上海交通大學輕合金精密成型國家工程研究中心;</auth-address><titles><title>高強耐熱稀土鎂合金研究進展</title><secondary-title>上海航天</secondary-title></titles><periodical><full-title>上海航天</full-title></periodical><pages>38-44</pages><volume>36</volume><number>02</number><keywords><keyword>高強</keyword><keyword>耐熱</keyword><keyword>稀土</keyword><keyword>鎂合金</keyword><keyword>鑄造</keyword></keywords><dates><year>2019</year></dates><isbn>1006-1630</isbn><call-num>31-1481/V</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[25]。圖1.9Mg-Gd二元相圖ADDINEN.CITE<EndNote><Cite><Author>張帥</Author><Year>2019</Year><RecNum>46</RecNum><DisplayText><styleface="superscript">[24]</style></DisplayText><record><rec-number>46</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622485410">46</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>張帥</author><author>李全安</author><author>朱宏喜</author><author>陳曉亞</author></authors></contributors><auth-address>河南科技大學材料科學與工程學院;有色金屬共性技術河南省協(xié)同創(chuàng)新中心;西安理工大學材料科學與工程學院;</auth-address><titles><title>Mg-Gd-Y系鎂合金的腐蝕與防護研究進展</title><secondary-title>材料保護</secondary-title></titles><periodical><full-title>材料保護</full-title></periodical><pages>158-165</pages><volume>52</volume><number>08</number><keywords><keyword>Mg-Gd-Y</keyword><keyword>鎂合金</keyword><keyword>腐蝕</keyword><keyword>防護</keyword><keyword>研究進展</keyword></keywords><dates><year>2019</year></dates><isbn>1001-1560</isbn><call-num>42-1215/TB</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[24]下面以Mg-Gd和Mg-Y合金為例，淺談其對鎂合金的強化作用。Gd是重稀土元素，和Mg一樣為密排六方結構，在Mg中的固溶度很大，最高可達到23.5%，如圖1.9所示ADDINEN.CITE<EndNote><Cite><Author>張帥</Author><Year>2019</Year><RecNum>46</RecNum><DisplayText><styleface="superscript">[24]</style></DisplayText><record><rec-number>46</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622485410">46</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>張帥</author><author>李全安</author><author>朱宏喜</author><author>陳曉亞</author></authors></contributors><auth-address>河南科技大學材料科學與工程學院;有色金屬共性技術河南省協(xié)同創(chuàng)新中心;西安理工大學材料科學與工程學院;</auth-address><titles><title>Mg-Gd-Y系鎂合金的腐蝕與防護研究進展</title><secondary-title>材料保護</secondary-title></titles><periodical><full-title>材料保護</full-title></periodical><pages>158-165</pages><volume>52</volume><number>08</number><keywords><keyword>Mg-Gd-Y</keyword><keyword>鎂合金</keyword><keyword>腐蝕</keyword><keyword>防護</keyword><keyword>研究進展</keyword></keywords><dates><year>2019</year></dates><isbn>1001-1560</isbn><call-num>42-1215/TB</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[24]。此外，Mg-Gd合金質量輕、強度高，耐熱性很好ADDINEN.CITE<EndNote><Cite><Author>唐昌平</Author><Year>2018</Year><RecNum>64</RecNum><DisplayText><styleface="superscript">[26]</style></DisplayText><record><rec-number>64</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622599766">64</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>唐昌平</author><author>左國良</author><author>李志云</author><author>孫玹琪</author><author>李權</author></authors></contributors><auth-address>湖南科技大學材料科學與工程學院;高溫耐磨材料及制備技術湖南省國防科技重點實驗室;株洲六零八所科技有限公司;重慶市科學技術研究院;</auth-address><titles><title>Mg-Gd系合金的合金化研究進展</title><secondary-title>材料導報</secondary-title></titles><periodical><full-title>材料導報</full-title></periodical><pages>3760-3767</pages><volume>32</volume><number>21</number><keywords><keyword>Mg-Gd合金</keyword><keyword>合金化</keyword><keyword>微觀組織</keyword><keyword>力學性能</keyword></keywords><dates><year>2018</year></dates><isbn>1005-023X</isbn><call-num>50-1078/TB</call-num><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[26]。根據(jù)Basu等人ADDINEN.CITE<EndNote><Cite><Author>Basu</Author><Year>2016</Year><RecNum>57</RecNum><DisplayText><styleface="superscript">[27]</style></DisplayText><record><rec-number>57</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622559808">57</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>I.Basu</author><author>K.G.Pradeep</author><author>C.Mie?en</author><author>L.A.Barrales-Mora</author><author>T.Al-Samman</author></authors></contributors><auth-address>InstitutfürMetallkundeundMetallphysik,RWTHAachenUniversity,52056Aachen,Germany;;MaterialsChemistry,RWTHAachenUniversity,D-52074Aachen,Germany</auth-address><titles><title>Theroleofatomicscalesegregationindesigninghighlyductilemagnesiumalloys</title><secondary-title>ActaMaterialia</secondary-title></titles><periodical><full-title>ActaMaterialia</full-title></periodical><volume>116</volume><keywords><keyword>Recrystallization</keyword><keyword>Graingrowth</keyword><keyword>Grainboundarysegregation</keyword><keyword>Texture</keyword><keyword>Atomprobetomography</keyword></keywords><dates><year>2016</year></dates><isbn>1359-6454</isbn><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[27]的研究表明，Mg-Gd合金表現(xiàn)出了很好地抗拉強度和延展性，加入稀土元素是調整鎂合金組織的有效機制。在此基礎上，Basu提出利用晶界特征，完成稀土元素在晶界的偏析，這樣可以更好地改善鎂合金力學性能。Y的原子序數(shù)為39，在利用稀土元素改善鎂合金性能方向，Y可以說是應用最多、研究最廣的稀土元素。Y在Mg中的最大固溶度為12.4%，如下圖1.10所示ADDINEN.CITE<EndNote><Cite><Author>陳雷雷</Author><Year>2015</Year><RecNum>47</RecNum><DisplayText><styleface="superscript">[28]</style></DisplayText><record><rec-number>47</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622486960">47</key></foreign-keys><ref-typename="Thesis">32</ref-type><contributors><authors><author>陳雷雷</author></authors></contributors><titles><title>Mg-Gd-Y-(Sr)-Zr合金組織和性能的研究</title></titles><keywords><keyword>鎂合金</keyword><keyword>鍶元素摻加</keyword><keyword>晶粒細化</keyword><keyword>金相結構</keyword></keywords><dates><year>2015</year></dates><publisher>河南科技大學</publisher><work-type>碩士</work-type><urls><related-urls><url>/thesis/ChJUaGVzaXNOZXdTMjAyMTA1MTkSCUQwMTE0MTIxMhoIOTNmamhuOTE%3D</url></related-urls></urls><remote-database-provider>北京萬方數(shù)據(jù)股份有限公司</remote-database-provider><language>chi</language></record></Cite></EndNote>[28]。經(jīng)過多年稀土元素強化機制的研究，Mg-Gd和Mg-Y合金都已經(jīng)投入了生產(chǎn)和應用。可以說，稀土鎂合金具有廣闊的發(fā)展前景。如圖1.9所示，Gd能夠在固溶過程中生成多種穩(wěn)定性很高的化合物，結合表1.4可知，Gd還能夠很好地改善微觀組織。而且，Mg-Gd合金是眾多合金中綜合性能較為優(yōu)異的合金。因此，本文選擇Gd和Nd這兩種稀土元素作為主要研究對象，研究其在鎂晶界處的偏析對其力學性能的影響。圖1.9Mg-Y二元相圖ADDINEN.CITE<EndNote><Cite><Author>陳雷雷</Author><Year>2015</Year><RecNum>47</RecNum><DisplayText><styleface="superscript">[28]</style></DisplayText><record><rec-number>47</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622486960">47</key></foreign-keys><ref-typename="Thesis">32</ref-type><contributors><authors><author>陳雷雷</author></authors></contributors><titles><title>Mg-Gd-Y-(Sr)-Zr合金組織和性能的研究</title></titles><keywords><keyword>鎂合金</keyword><keyword>鍶元素摻加</keyword><keyword>晶粒細化</keyword><keyword>金相結構</keyword></keywords><dates><year>2015</year></dates><publisher>河南科技大學</publisher><work-type>碩士</work-type><urls><related-urls><url>/thesis/ChJUaGVzaXNOZXdTMjAyMTA1MTkSCUQwMTE0MTIxMhoIOTNmamhuOTE%3D</url></related-urls></urls><remote-database-provider>北京萬方數(shù)據(jù)股份有限公司</remote-database-provider><language>chi</language></record></Cite></EndNote>[28]2元素在晶界偏析的強化機制實際上，材料的低塑性和低強度等較差力學性能與材料內(nèi)存在的缺陷密切相關。不論是金屬、金屬間化合物，還是陶瓷等各類材料，點、線、面這些卻缺陷的存在都會顯著改變晶體的性質ADDINEN.CITE<EndNote><Cite><Author>Mahjoub</Author><Year>2018</Year><RecNum>60</RecNum><DisplayText><styleface="superscript">[29]</style></DisplayText><record><rec-number>60</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622563769">60</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>RezaMahjoub</author><author>KevinJ.Laws</author><author>NikkiStanford</author><author>MichaelFerry</author></authors></contributors><auth-address>FutureIndustryInstitute,UniversityofSouthAustralia,MawsonLakes,SA5095,Australia;;SchoolofMaterialsScienceandEngineering,TheUniversityofNewSouthWales(UNSWSydney),Sydney,NSW2052,Australia</auth-address><titles><title>Generaltrendsbetweensolutesegregationtendencyandgrainboundarycharacterinaluminum-Anabinitostudy</title><secondary-title>ActaMaterialia</secondary-title></titles><periodical><full-title>ActaMaterialia</full-title></periodical><volume>158</volume><keywords><keyword>Grainboundaryengineering</keyword><keyword>Segregationenergy</keyword><keyword>Cohesion</keyword><keyword>Polycrystallinestability</keyword><keyword>Generaltrends</keyword><keyword>Abinitio</keyword><keyword>Electronicstructure</keyword></keywords><dates><year>2018</year></dates><isbn>1359-6454</isbn><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[29]。在評判材料制備優(yōu)劣和性能好壞時，其缺陷是一個重要指標。這是因為缺陷的運動與遷移能夠直接導致材料的失效。相反，如果利用缺陷運動的特征針對性地阻止材料失效，就可以很好地改善材料的力學性能。比如，晶界就可以影響材料的力學性能和動力學性能等。晶界是一種主要的面缺陷，晶界與相鄰晶粒的內(nèi)部組織有很大的區(qū)別ADDINEN.CITE<EndNote><Cite><Author>Mahjoub</Author><Year>2018</Year><RecNum>60</RecNum><DisplayText><styleface="superscript">[29]</style></DisplayText><record><rec-number>60</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622563769">60</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>RezaMahjoub</author><author>KevinJ.Laws</author><author>NikkiStanford</author><author>MichaelFerry</author></authors></contributors><auth-address>FutureIndustryInstitute,UniversityofSouthAustralia,MawsonLakes,SA5095,Australia;;SchoolofMaterialsScienceandEngineering,TheUniversityofNewSouthWales(UNSWSydney),Sydney,NSW2052,Australia</auth-address><titles><title>Generaltrendsbetweensolutesegregationtendencyandgrainboundarycharacterinaluminum-Anabinitostudy</title><secondary-title>ActaMaterialia</secondary-title></titles><periodical><full-title>ActaMaterialia</full-title></periodical><volume>158</volume><keywords><keyword>Grainboundaryengineering</keyword><keyword>Segregationenergy</keyword><keyword>Cohesion</keyword><keyword>Polycrystallinestability</keyword><keyword>Generaltrends</keyword><keyword>Abinitio</keyword><keyword>Electronicstructure</keyword></keywords><dates><year>2018</year></dates><isbn>1359-6454</isbn><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[29]，因此，晶界是影響材料機械性能、物理性能、抗腐蝕性能的關鍵。研究發(fā)現(xiàn)，當原子在晶界發(fā)生偏析時，可以顯著改善材料熱穩(wěn)定性和力學行為ADDINEN.CITE<EndNote><Cite><Author>Huang</Author><Year>2018</Year><RecNum>58</RecNum><DisplayText><styleface="superscript">[30]</style></DisplayText><record><rec-number>58</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622560303">58</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>ZhifengHuang</author><author>FeiChen</author><author>QiangShen</author><author>LianmengZhang</author><author>TimothyJ.Rupert</author></authors></contributors><auth-address>StateKeyLabofAdvancedTechnologyforMaterialsSynthesisandProcessing,WuhanUniversityofTechnology,Wuhan430070,China;;DepartmentofMechanicalandAerospaceEngineering,UniversityofCalifornia,Irvine,CA92697,USA;;DepartmentofChemicalEngineeringandMaterialsScience,UniversityofCalifornia,Irvine,CA92697,USA</auth-address><titles><title>UncoveringtheinfluenceofcommonnonmetallicimpuritiesonthestabilityandstrengthofaΣ5(310)grainboundaryinCu</title><secondary-title>ActaMaterialia</secondary-title></titles><periodical><full-title>ActaMaterialia</full-title></periodical><volume>148</volume><keywords><keyword>Grainboundaries</keyword><keyword>Impuritysegregation</keyword><keyword>Thermodynamicstability</keyword><keyword>Embrittlement</keyword><keyword>First-principlescalculations</keyword></keywords><dates><year>2018</year></dates><isbn>1359-6454</isbn><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[30]。本文中的研究對象鎂合金具有密排六方結構，相較于鋁合金和鋼鐵材料來說，鎂合金的強化手段非常有限。目前廣泛認為，合金化是提高具有HCP結構的金屬性能的有效方法之一。在這之中，溶質在孿晶界面處的偏析被認為是極其重要的強化手段ADDINEN.CITE<EndNote><Cite><Author>Reza</Author><Year>2019</Year><RecNum>52</RecNum><DisplayText><styleface="superscript">[31]</style></DisplayText><record><rec-number>52</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622540201">52</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>MahjoubReza</author><author>FerryMichael</author><author>StanfordNikki</author></authors></contributors><titles><title>LocaltopologyanditseffectsongrainboundaryandsolutesegregationinHCPmagnesium</title><secondary-title>Elsevier</secondary-title></titles><periodical><full-title>Elsevier</full-title></periodical><volume>6</volume><dates><year>2019</year></dates><isbn>2589-1529</isbn><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[31]。鎂合金的強化手段有很多，但是，鎂合金的高強度和延展性卻難以同時實現(xiàn)，而溶質原子在晶界處的偏析可以幫助釋放位錯產(chǎn)生的能量，細化晶粒，同時改善鎂合金的強度和塑性ADDINEN.CITE<EndNote><Cite><Author>Pan</Author><Year>2020</Year><RecNum>54</RecNum><DisplayText><styleface="superscript">[32]</style></DisplayText><record><rec-number>54</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622541446">54</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>HuchengPan</author><author>RuiKang</author><author>JingrenLi</author><author>HongboXie</author><author>ZhuoranZeng</author><author>QiuyanHuang</author><author>ChanglinYang</author><author>YupingRen</author><author>GaowuQin</author></authors></contributors><auth-address>KeyLaboratoryforAnisotropyandTextureofMaterials(MoE),SchoolofMaterialsScienceandEngineering,NortheasternUniversity,Shenyang110819,China;;StateKeyLaboratoryofRollingandAutomation,NortheasternUniversity,Shenyang110819,China;;DepartmentofMaterialsScienceandEngineering,MonashUniversity,Vic.3800,Australia;;InstituteofMetalResearch,ChineseAcademyofSciences,Shenyang110016,China;;StateKeyLaboratoryofSolidificationProcessing,NorthwesternPolytechnicalUniversity,Xi'an,Shaanxi710072,China</auth-address><titles><title>Mechanisticinvestigationofalow-alloyMg–Ca-basedextrusionalloywithhighstrength–ductilitysynergy</title><secondary-title>ActaMaterialia</secondary-title></titles><periodical><full-title>ActaMaterialia</full-title></periodical><volume>186</volume><keywords><keyword>Mgwroughtalloy</keyword><keyword>Mechanicalproperty</keyword><keyword>Low-anglegrainboundary</keyword><keyword>Dynamicrecrystallisation</keyword><keyword>Pyramidaldislocations</keyword></keywords><dates><year>2020</year></dates><isbn>1359-6454</isbn><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[32]。晶界作為一種面缺陷，經(jīng)常作為很多重要材料強化方法的研究對象，其性能與材料整體的力學性能息息相關。從Hall-Petch強化到裂紋形成，晶界的演化對材料的宏觀性能起著至關重要的作用ADDINEN.CITE<EndNote><Cite><Author>Huber</Author><Year>2017</Year><RecNum>48</RecNum><DisplayText><styleface="superscript">[33]</style></DisplayText><record><rec-number>48</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622536805">48</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>LiamHuber</author><author>BlazejGrabowski</author><author>MatthiasMilitzer</author><author>J?rgNeugebauer</author><author>J?rgRottler</author></authors></contributors><auth-address>Max-Planck-InstitutfürEisenforschungGmbH,D-40237,Düsseldorf,Germany;;CentreforMetallurgicalProcessEngineering,TheUniversityofBritishColumbia,309-6350StoresRoad,Vancouver,BC,V6T1Z4,Canada;;DepartmentofPhysicsandAstronomy,TheUniversityofBritishColumbia,6224AgriculturalRd.,Vancouver,BC,V6T1Z1,Canada</auth-address><titles><title>Abinitiomodellingofsolutesegregationenergiestoageneralgrainboundary</title><secondary-title>ActaMaterialia</secondary-title></titles><periodical><full-title>ActaMaterialia</full-title></periodical><volume>132</volume><keywords><keyword>Abinitiomodelling</keyword><keyword>Multiscalemodelling</keyword><keyword>Grainboundary</keyword><keyword>Solutesegregation</keyword></keywords><dates><year>2017</year></dates><isbn>1359-6454</isbn><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[33]。溶質原子在晶界處的偏析可以很好地緩解晶界上的彈性應變ADDINEN.CITE<EndNote><Cite><Author>李萬鵬</Author><Year>2018</Year><RecNum>42</RecNum><DisplayText><styleface="superscript">[34]</style></DisplayText><record><rec-number>42</rec-number><foreign-keys><keyapp="EN"db-id="rdze5zzau99z5cevfr0vv054ex0pwe9wsptr"timestamp="1622397869">42</key></foreign-keys><ref-typename="Thesis">32</ref-type><contributors><authors><author>李萬鵬</author></authors><tertiary-authors><author>劉翠秀,</author><author>孫威,</author></tertiary-authors></contributors><titles><title>Mg-Y-Nd合金孿晶界偏析及Mg-Y-Zn合金長周期相室溫變形行為研究</title></titles><keywords><keyword>鎂合金</keyword><keyword>{10(?)1}孿晶界</keyword><keyword>偏聚</keyword><keyword>長周期相</keyword><keyword>非基面滑移</keyword></keywords><dates><year>2018</year></dates><publisher>北京工業(yè)大學</publisher><work-type>碩士</work-type><urls></urls><remote-database-provider>Cnki</remote-database-provider></record></Cite></EndNote>[34]，從結構、能量和結合強度等方面改良晶界的性能從而改善材料的力學性能。此外，通過溶質原子進行“裝飾”后，可以使晶界的能量和結合強度發(fā)生改變，還有可能會發(fā)生局部相變ADDINEN.CITE<EndNote><Cite><Author>Raabe</Author><Year>2014</Year><RecNum>50</RecNum><DisplayText><styleface="superscript">[35]</style></DisplayText><record><rec-number>50</rec-number><foreign-key