Half-Heusler(HH)合金由于其本身具有较为优异的力学性能和高温热稳定性,已成为目前最具有应用前景的中高温热电材料之一。然而,其本身较高的本征晶格热导率阻碍了热电性能的进一步提升。本文以P型Zr Co Sb0.85Sn0.15合金为研究对象,基...Half-Heusler(HH)合金由于其本身具有较为优异的力学性能和高温热稳定性,已成为目前最具有应用前景的中高温热电材料之一。然而,其本身较高的本征晶格热导率阻碍了热电性能的进一步提升。本文以P型Zr Co Sb0.85Sn0.15合金为研究对象,基于同构合金化具有优异P型热电性能的(Nb0.8Ta0.2)0.8Ti0.2Fe Sb,通过磁悬浮熔炼和放电等离子烧结设计并制备出一种(Zr Co Sb0.85Sn0.15)1-x[(Nb0.8Ta0.2)0.8Ti0.2Fe Sb]x(x=0,0.2,0.3,0.4,0.5)高熵HH合金。微观组织分析表明,同构合金化这一策略引入了大量多尺度多衬度的第二相,这将有效增强对声子的散射。其中,当同构合金化含量为0.3时,晶格热导率在923 K时从Zr Co Sb0.85Sn0.15的4.72 W·m-1·K-1降至3.07 W·m-1·K-1,降低了35%。然而,由于多位点合金化元素间存在较为复杂的掺杂效果,使其电导率和塞贝克系数同时降低,最终导致热电优值存在一定的降低。本研究工作表明,高熵合金设计思想是一种降低HH热电合金晶格热导率的有力措施。展开更多
为了探究Mn_(2)CrZ(Z=Al,Ga)材料的性质,预测其用途,采用基于密度泛函的第一性原理方法,用Materials Studio 6.0计算了full-Heusler合金Mn_(2)CrAl和Mn_(2)CrGa的磁性、半金属性和力学性能。通过建模和几何优化,得到了它们的最优化晶格...为了探究Mn_(2)CrZ(Z=Al,Ga)材料的性质,预测其用途,采用基于密度泛函的第一性原理方法,用Materials Studio 6.0计算了full-Heusler合金Mn_(2)CrAl和Mn_(2)CrGa的磁性、半金属性和力学性能。通过建模和几何优化,得到了它们的最优化晶格常数分别为5.77?和6.05?。在几何优化的基础上,分别计算了它们的磁性性质和力学性质,通过对能带结构图和态密度图的分析,得出如下结论:Mn_(2)CrAl为半金属亚铁磁性材料,自旋极化率为88.9%,磁性主要来自于合金内部过渡金属原子的d轨道电子的自旋贡献;Mn_(2)CrGa是普通铁磁体。展开更多
The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125...The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125,0.25,0.375,y=0.625)]alloys were systematically studied by the first-principles calculations.For the formation energy,the martensite is smaller than the austenite,the Ni–(Co)–Mn–Cu–Ti alloys studied in this work can undergo martensitic transformation.The austenite and non-modulated (NM) martensite always present antiferromagnetic state in the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) (y<0.625) alloys.When y=0.625 in the Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) series,the austenite presents ferromagnetic state while the NM martensite shows antiferromagnetic state.Cu doping can decrease the thermal hysteresis and anisotropy of the Ni–(Co)–Mn–Ti alloy.Increasing Mn and decreasing Ti content can improve the shear resistance and normal stress resistance,but reduce the toughness in the Ni–Mn–Cu–Ti alloy.And the ductility of the Co–Cu co-doping alloy is inferior to that of the Ni–Mn–Cu–Ti and Ni–Co–Mn–Ti alloys.The electronic density of states was studied to reveal the essence of the mechanical and magnetic properties.展开更多
The structure of the all-d-metal alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x=0–50)is investigated by using theoretical and experimental methods.The first-principles calculations indicate that the most stable structure of th...The structure of the all-d-metal alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x=0–50)is investigated by using theoretical and experimental methods.The first-principles calculations indicate that the most stable structure of the Ni_2MnV alloy is face-centered cubic (fcc)type structure with ferrimagnetic state and the equilibrium lattice constant is 3.60A,which is in agreement with the experimental result.It is remarkable that replacing partial Ni with Co can turn the alloy from the fcc structure to the B2-type Heusler structure as Co content x>37 by using the melting spinning method,implying that the d–d hybridization between Co/Mn elements and low-valent elements V stabilizes the Heusler structure.The Curie temperature T_(C) of all-dmetal Heuser alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x>37)increases almost linearly with the increase of Co due to that the interaction of Co–Mn is stronger than that of Ni–Mn.A magnetic transition from ferromagnetic state to weak magnetic state accompanying with grinding stress induced transformation from B2 to the dual-phase of B2 and fcc has been observed in these all-d-metal Heusler alloys.This phase transformation and magnetic change provide a guide to overcome the brittleness and make the all-d-metal Heusler alloy interesting in stress and magnetic driving structural transition.展开更多
Magnetic semiconductors have attracted a lot of attention by having both electronic charge and spin degrees of freedom. In this paper, we obtained twenty magnetic semiconductors such as FeVLaSb, FeVPrSb, FeCrTbSi, CoV...Magnetic semiconductors have attracted a lot of attention by having both electronic charge and spin degrees of freedom. In this paper, we obtained twenty magnetic semiconductors such as FeVLaSb, FeVPrSb, FeCrTbSi, CoVDySi, and CoVHoSi by adding lanthanides to quaternary Heusler compounds based on the Slater-Pauling law and orbital hybridization theory. The relationship between the lattice constants and energy gaps of the magnetic semiconductors with lanthanide elements is investigated by in-depth analysis. These magnetic semiconductors of quaternary Heusler compounds are promising candidates to find applications as spin filtering materials in spintronics devices.展开更多
文摘Half-Heusler(HH)合金由于其本身具有较为优异的力学性能和高温热稳定性,已成为目前最具有应用前景的中高温热电材料之一。然而,其本身较高的本征晶格热导率阻碍了热电性能的进一步提升。本文以P型Zr Co Sb0.85Sn0.15合金为研究对象,基于同构合金化具有优异P型热电性能的(Nb0.8Ta0.2)0.8Ti0.2Fe Sb,通过磁悬浮熔炼和放电等离子烧结设计并制备出一种(Zr Co Sb0.85Sn0.15)1-x[(Nb0.8Ta0.2)0.8Ti0.2Fe Sb]x(x=0,0.2,0.3,0.4,0.5)高熵HH合金。微观组织分析表明,同构合金化这一策略引入了大量多尺度多衬度的第二相,这将有效增强对声子的散射。其中,当同构合金化含量为0.3时,晶格热导率在923 K时从Zr Co Sb0.85Sn0.15的4.72 W·m-1·K-1降至3.07 W·m-1·K-1,降低了35%。然而,由于多位点合金化元素间存在较为复杂的掺杂效果,使其电导率和塞贝克系数同时降低,最终导致热电优值存在一定的降低。本研究工作表明,高熵合金设计思想是一种降低HH热电合金晶格热导率的有力措施。
文摘为了探究Mn_(2)CrZ(Z=Al,Ga)材料的性质,预测其用途,采用基于密度泛函的第一性原理方法,用Materials Studio 6.0计算了full-Heusler合金Mn_(2)CrAl和Mn_(2)CrGa的磁性、半金属性和力学性能。通过建模和几何优化,得到了它们的最优化晶格常数分别为5.77?和6.05?。在几何优化的基础上,分别计算了它们的磁性性质和力学性质,通过对能带结构图和态密度图的分析,得出如下结论:Mn_(2)CrAl为半金属亚铁磁性材料,自旋极化率为88.9%,磁性主要来自于合金内部过渡金属原子的d轨道电子的自旋贡献;Mn_(2)CrGa是普通铁磁体。
基金financially supported by the National Natural Science Foundation of China(No.51771044)the Natural Science Foundation of Hebei Province(No.E2019501061)+3 种基金the Performance subsidy fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province(No.22567627H)the Fundamental Research Funds for the Central Universities(No.N2223025)the State Key Lab of Advanced Metals and Materials(No.2022-Z02)Programme of Introducing Talents of Discipline Innovation to Universities 2.0(the 111 Project of China 2.0,No.BP0719037)。
文摘The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125,0.25,0.375,y=0.625)]alloys were systematically studied by the first-principles calculations.For the formation energy,the martensite is smaller than the austenite,the Ni–(Co)–Mn–Cu–Ti alloys studied in this work can undergo martensitic transformation.The austenite and non-modulated (NM) martensite always present antiferromagnetic state in the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) (y<0.625) alloys.When y=0.625 in the Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) series,the austenite presents ferromagnetic state while the NM martensite shows antiferromagnetic state.Cu doping can decrease the thermal hysteresis and anisotropy of the Ni–(Co)–Mn–Ti alloy.Increasing Mn and decreasing Ti content can improve the shear resistance and normal stress resistance,but reduce the toughness in the Ni–Mn–Cu–Ti alloy.And the ductility of the Co–Cu co-doping alloy is inferior to that of the Ni–Mn–Cu–Ti and Ni–Co–Mn–Ti alloys.The electronic density of states was studied to reveal the essence of the mechanical and magnetic properties.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51671024 and 52088101)State Key Lab of Advanced Metals and Materials(Grant No.2019Z12)the Fundamental Research Funds for the Central Universities(Grant No.FRF-BD-20-12A)。
文摘The structure of the all-d-metal alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x=0–50)is investigated by using theoretical and experimental methods.The first-principles calculations indicate that the most stable structure of the Ni_2MnV alloy is face-centered cubic (fcc)type structure with ferrimagnetic state and the equilibrium lattice constant is 3.60A,which is in agreement with the experimental result.It is remarkable that replacing partial Ni with Co can turn the alloy from the fcc structure to the B2-type Heusler structure as Co content x>37 by using the melting spinning method,implying that the d–d hybridization between Co/Mn elements and low-valent elements V stabilizes the Heusler structure.The Curie temperature T_(C) of all-dmetal Heuser alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x>37)increases almost linearly with the increase of Co due to that the interaction of Co–Mn is stronger than that of Ni–Mn.A magnetic transition from ferromagnetic state to weak magnetic state accompanying with grinding stress induced transformation from B2 to the dual-phase of B2 and fcc has been observed in these all-d-metal Heusler alloys.This phase transformation and magnetic change provide a guide to overcome the brittleness and make the all-d-metal Heusler alloy interesting in stress and magnetic driving structural transition.
基金Project supported by Inner Mongolia Science Foundation, China (Grant No. 2022MS01012)the National Natural Science Foundation of China (Grant No. 11904185)。
文摘Magnetic semiconductors have attracted a lot of attention by having both electronic charge and spin degrees of freedom. In this paper, we obtained twenty magnetic semiconductors such as FeVLaSb, FeVPrSb, FeCrTbSi, CoVDySi, and CoVHoSi by adding lanthanides to quaternary Heusler compounds based on the Slater-Pauling law and orbital hybridization theory. The relationship between the lattice constants and energy gaps of the magnetic semiconductors with lanthanide elements is investigated by in-depth analysis. These magnetic semiconductors of quaternary Heusler compounds are promising candidates to find applications as spin filtering materials in spintronics devices.
