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Mg_(3)Sb_(2)合金中Mg空位对电子传输性能的影响
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作者 冯文彪 李鑫 张亚龙 《材料导报》 EI CAS CSCD 北大核心 2024年第17期240-246,共7页
Mg_(3)Sb_(2)基合金因具有极低的本征晶格热导率而成为极具潜质的中温区热电材料之一,但其较低的载流子浓度和电导率是目前亟待解决的问题,除了常用的元素掺杂外,有望通过引入Mg空位来提高合金的p型传输倾向,从而成为解决这一问题的有... Mg_(3)Sb_(2)基合金因具有极低的本征晶格热导率而成为极具潜质的中温区热电材料之一,但其较低的载流子浓度和电导率是目前亟待解决的问题,除了常用的元素掺杂外,有望通过引入Mg空位来提高合金的p型传输倾向,从而成为解决这一问题的有效方法。基于此,本工作采用第一性原理计算方法对不同位置Mg的空位形成能和电子结构等参数进行了计算。由结果可知,Mg1位的Mg 2+阳离子空位更容易形成,且空位含量最高可达0.05,Mg空位的存在也有利于禁带中的Fermi能级向价带方向偏移,使得载流子浓度大幅提升。利用定向凝固方法制备了相同成分的合金并对其热电性能参数进行了测试,所得的电子传输性能变化趋势与计算预测结果一致,Mg 2.975 Sb_(2)合金的电导率和功率因子最大值分别为110 S·cm^(-1)和1.89 W·m^(-1)·K^(-1)。此外,Mg空位的存在导致的点缺陷也有利于声子的散射和晶格热导率的降低,使得780 K时Mg 2.975 Sb_(2)合金的最高热电优值达到0.49。本工作通过对Mg空位的调控使p型Mg_(3)Sb_(2)合金的电子传输性能得到提升,同时也为此类合金的热电性能优化提供了新的思路。 展开更多
关键词 第一性原理计算 mg3Sb2 合金 mg空位 热电性能
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Twinnability of Al-Mg alloys:A first-principles interpretation 被引量:1
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作者 Dong-dong ZHAO Yan-jun LI 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2017年第6期1313-1318,共6页
Al-Mg alloys are considered to have potentials to form twins during deformation because Mg can reduce the intrinsicstacking fault energy?ISFE of Al.Nevertheless,twinning has rarely been found in Al-Mg alloys even subj... Al-Mg alloys are considered to have potentials to form twins during deformation because Mg can reduce the intrinsicstacking fault energy?ISFE of Al.Nevertheless,twinning has rarely been found in Al-Mg alloys even subjected to various severeplastic deformation(SPD)techniques.In order to probe the twinning propensity of Al-Mg alloys,first-principles calculations werecarried out to investigate the effects of Mg and vacancies on the generalized planar fault energy(GPFE)of Al.It is found that bothMg and vacancies exhibit a Suzuki segregation feature to the stacking fault,and have the influence of decreasing the?ISFE of Al.However,?ISFE does not decrease and the twinnability parameterτa of Al does not increase monotonically with increasing Mgconcentration in the alloy.On the basis ofτa evaluated from the calculated GPFE of Al-Mg alloys,we conclude that deformationtwinning is difficult for Al-Mg alloys even with a high content of Mg.Besides,the decrease of?ISFE caused by the introduction ofMg and vacancies is supposed to have the effect of improving the work-hardening rate and facilitating the formation of bandstructures in Al-Mg alloys subjected to SPD. 展开更多
关键词 generalized planar fault energy intrinsic stacking fault energy Suzuki segregation mg VACANCY Al-mg alloys
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