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首页> 外文期刊>International Journal of Quantum Chemistry >Cr concentration driving the structural, mechanical, and thermodynamic properties of Cr‐Al compounds from first‐principles calculations
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Cr concentration driving the structural, mechanical, and thermodynamic properties of Cr‐Al compounds from first‐principles calculations

机译：CR浓度从第一原理计算推动Cr-Al化合物的结构，机械和热力学性质

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Abstract > Cr‐Al binary compounds are regarded as the potential high‐temperature structural materials. However, the structure and important properties of Cr‐Al compounds are not completely unclear. Here, we report on the influence of Cr concentration on the structural, mechanical, and thermodynamic properties of Cr‐Al compounds by using the first‐principles calculations. Four novel Cr‐Al compounds, Cr <sub>3</sub> Al <sub>8</sub> with monoclinic structure ( C2/m ), Cr <sub>3</sub> Al <sub>5</sub> with hexagonal structure ( P63mc ), Cr <sub>2</sub> Al <sub>3</sub> with tetragonal structure ( I4/mmm ), and Cr <sub>3</sub> Al with cubic structure ( Pm‐3 m ), are predicted. The calculated elastic modulus of Cr‐Al compounds gradually increases with increasing Cr concentration. Compared to other Cr‐Al compounds, our predicted Cr <sub>3</sub> Al with cubic structure exhibits a strong deformation resistance and high hardness due to symmetrical Cr?Al bonds. However, the Debye temperature of Cr <sub>7</sub> Al <sub>3</sub> is larger than that of other Cr‐Al compounds. The calculated phonon density of state shows that the high‐temperature thermodynamic properties of Cr‐Al compounds are attributed to the vibration of Al atom and Cr?Al bond. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> > Cr-Al二进制化合物被视为潜在的高温结构材料。然而，Cr-Al化合物的结构和重要性质并不完全不清楚。在这里，我们通过使用第一原理计算来报告Cr浓度对Cr-Al化合物的结构，机械和热力学性质的影响。四种新型Cr-Al化合物，Cr <sub> 3 </ sub> Al <sub> 8 </ sub>，单斜斜斜（ C2 / m），Cr <sub> 3 </ sub> Al <sub> 5 </ sub>，具有六边形结构（ p63mc），Cr <sub> 2 </ sub> Al <sub> 3 </ sub>，具有四边形结构（ i4 /预测MMM </ i>），以及CR <sub> 3 </ sub> Al，具有立方结构（ pm-3 m </ i>）。 Cr-Al化合物的计算弹性模量随着Cr浓度的增加而逐渐增加。与其他Cr-Al化合物相比，具有立方结构的预测CR <亚> 3 </ Sub> Al具有强烈的变形性和由于对称的Cr键引起的高硬度。然而，Cr <sub> 7 </ sub> Al <sub> 3 </ sub>的脱义温度大于其他Cr-Al化合物的温度。所计算的声子位密度表明，Cr-Al化合物的高温热力学性质归因于Al原子和Crα键的振动。 </ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2019年第15期</span><b style="margin: 0 2px;">|</b><span>共10页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pan Yong&option=202" target="_blank" rel="nofollow">Pan Yong;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>School of Materials Science and EngineeringSouthwest Petroleum UniversityChengdu China;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cr‐Al compounds&option=203" rel="nofollow">Cr‐Al compounds;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=structure&option=203" rel="nofollow">structure;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=mechanical properties&option=203" rel="nofollow">mechanical properties;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thermodynamic properties&option=203" rel="nofollow">thermodynamic properties;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=first‐principles calculations&option=203" rel="nofollow">first‐principles calculations;</a> </p> <div class="translation"> 机译：Cr-Al化合物;结构;机械性能;热力学性质;第一原理计算; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. 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