稀土铝、镁合金热力学性质的第一原理计算
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摘要
第一原理计算不依赖任何经验参数即可合理预测微观体系的状态和性质,准确地计算和预测稳定相、亚稳相甚至虚拟相的物理、化学性能,从而使材料研究者可以利用这些相的物理化学性能进行材料优化设计。Al-RE和Mg-RE二元合金是现代稀土轻合金研究的基础,然而关于这些合金的热力学性质、力学性质以及相关的热物理性能的研究很少,这阻碍了稀土铝、镁合金的进一步研究以及新型材料的设计和开发。为了加速对稀土铝、镁合金的研究,本文将用目前成熟的密度泛函理论对这些合金的热力学以及力学性质进行深入的计算研究。
首先,本文利用第一原理计算获得了Al-RE和Mg-RE二元合金体系的558个金属间化合物的合金形成焓,准确地预测了34个Al-RE和Mg-RE二元合金体系中合金相的绝大多数基态结构;计算还预测了Mg-RE二元合金体系潜在的亚稳相,对于丰富与完善为铝基和镁基合金热力学数据库具有重要价值。
其次,结合第一原理和德拜模型对B2-AlRE、C15-Al_2RE和L1_2-Al_3RE化合物的力学性质、电子结构以及热物理性能等进行了系统地计算和预测。晶格常数、弹性常数以及德拜温度等的计算值和实验值相符;体积模量和剪切模量之比B/G值显示:在B2-AlRE中,B2-AlEu和B2-AlYb呈脆性,其它化合物都呈延性;C15-Al_2RE和L1_2-Al_3RE化合物都呈脆性。
再次,系统地计算和预测了B2-MgRE体系的力学性质、电子结构以及热物理性能等。晶格常数的计算值和实验值吻合;弹性常数和弹性模量的计算值和实验值进行比较发现B2-MgCe的C'值符合的很好,而B2-MgTm弹性常数的误差在25%以内;体积模量和剪切模量之比B/G值显示轻稀土部分的偏脆性,而重稀土部分的偏韧性。
最后,结合第一原理方法、Miedema理论和计算相图方法(CALPHAD)对Mg-Eu体系进行了热力学优化。本文首先利用Miedema理论计算了Mg-Eu的液相混合焓,结合第一原理计算的化合物形成焓以及相图实验数据,选择合理的模型,用优化计算了Mg-Eu二元体系的相平衡关系,获得了一组合理的参数。
With the development of first-principles calculations independent of any empirical parameters,thermophysical properties of materials can be predicted which are important to set up a materials database.In order to accelerate materials design of Al- and Mg-base alloys to establish relative completed databases,thermodynamic and mechanical properties of some phases(including stable or metastable or hypothesized) in the Al-RE and Mg-RE systems were studied.
Firstly,formation enthalpies of 558 intermetallic compounds in the Al-RE and Mg-RE binary systems were calculated by means of first-principles calculations.Thermodynamic stabilities of the studied phases are calculated and show good agreement with experiments. Moreover,lots of the potential phases were also predicted for the Mg-RE binary systems.
Secondly,combining first-principle calculation with Debye model, mechanical properties,electronic structure and thermophysical properties of the B2-AlRE,C15-Al_2RE and Ll_2-Al_3RE were further predicted.The calculated lattice constants,elastic constants and Debye temperatures are coincident with the experimental data,and the calculated B/G ratios indicate that the B2-AlEu and B2-AlYb are brittle while other B2-AlRE are ductile,and the C15-Al_2RE and Ll_2-Al_3RE are all brittle.
Thirdly,the mechanical properties,electronic structures and thermophysical properties of B2-MgRE have also been calculated.The calculated lattice constants agree with experimental data.Especially,the C' of B2-MgCe is in very good agreement with the experimental data. Although the calculated elastic constant of B2-MgTm differs from experimental data for about 25%,it is still acceptable.In addition,the B/G ratios were calculated indicating that the Mg-early RE compounds are slightly brittle and the others are slightly ductile.
Lastly,with the help of first-principles calculations,Miedema's method and CALPHAD technique,the Mg-Eu binary system has been thermodynamically assessed.As a starting step,the Miedema's method and first-principles calculation are respectively used to determine the mixing enthalpy of liquid Mg-Eu alloys and formation enthalpies of intermetallic compounds.Then,using the CALPHAD technique,the Mg-Eu binary system has been described.Consequently,a set of self-consistent thermodynamic parameters have been obtained.
首先,本文利用第一原理计算获得了Al-RE和Mg-RE二元合金体系的558个金属间化合物的合金形成焓,准确地预测了34个Al-RE和Mg-RE二元合金体系中合金相的绝大多数基态结构;计算还预测了Mg-RE二元合金体系潜在的亚稳相,对于丰富与完善为铝基和镁基合金热力学数据库具有重要价值。
其次,结合第一原理和德拜模型对B2-AlRE、C15-Al_2RE和L1_2-Al_3RE化合物的力学性质、电子结构以及热物理性能等进行了系统地计算和预测。晶格常数、弹性常数以及德拜温度等的计算值和实验值相符;体积模量和剪切模量之比B/G值显示:在B2-AlRE中,B2-AlEu和B2-AlYb呈脆性,其它化合物都呈延性;C15-Al_2RE和L1_2-Al_3RE化合物都呈脆性。
再次,系统地计算和预测了B2-MgRE体系的力学性质、电子结构以及热物理性能等。晶格常数的计算值和实验值吻合;弹性常数和弹性模量的计算值和实验值进行比较发现B2-MgCe的C'值符合的很好,而B2-MgTm弹性常数的误差在25%以内;体积模量和剪切模量之比B/G值显示轻稀土部分的偏脆性,而重稀土部分的偏韧性。
最后,结合第一原理方法、Miedema理论和计算相图方法(CALPHAD)对Mg-Eu体系进行了热力学优化。本文首先利用Miedema理论计算了Mg-Eu的液相混合焓,结合第一原理计算的化合物形成焓以及相图实验数据,选择合理的模型,用优化计算了Mg-Eu二元体系的相平衡关系,获得了一组合理的参数。
With the development of first-principles calculations independent of any empirical parameters,thermophysical properties of materials can be predicted which are important to set up a materials database.In order to accelerate materials design of Al- and Mg-base alloys to establish relative completed databases,thermodynamic and mechanical properties of some phases(including stable or metastable or hypothesized) in the Al-RE and Mg-RE systems were studied.
Firstly,formation enthalpies of 558 intermetallic compounds in the Al-RE and Mg-RE binary systems were calculated by means of first-principles calculations.Thermodynamic stabilities of the studied phases are calculated and show good agreement with experiments. Moreover,lots of the potential phases were also predicted for the Mg-RE binary systems.
Secondly,combining first-principle calculation with Debye model, mechanical properties,electronic structure and thermophysical properties of the B2-AlRE,C15-Al_2RE and Ll_2-Al_3RE were further predicted.The calculated lattice constants,elastic constants and Debye temperatures are coincident with the experimental data,and the calculated B/G ratios indicate that the B2-AlEu and B2-AlYb are brittle while other B2-AlRE are ductile,and the C15-Al_2RE and Ll_2-Al_3RE are all brittle.
Thirdly,the mechanical properties,electronic structures and thermophysical properties of B2-MgRE have also been calculated.The calculated lattice constants agree with experimental data.Especially,the C' of B2-MgCe is in very good agreement with the experimental data. Although the calculated elastic constant of B2-MgTm differs from experimental data for about 25%,it is still acceptable.In addition,the B/G ratios were calculated indicating that the Mg-early RE compounds are slightly brittle and the others are slightly ductile.
Lastly,with the help of first-principles calculations,Miedema's method and CALPHAD technique,the Mg-Eu binary system has been thermodynamically assessed.As a starting step,the Miedema's method and first-principles calculation are respectively used to determine the mixing enthalpy of liquid Mg-Eu alloys and formation enthalpies of intermetallic compounds.Then,using the CALPHAD technique,the Mg-Eu binary system has been described.Consequently,a set of self-consistent thermodynamic parameters have been obtained.
引文
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