The formation and evolution characteristics of bcc phase during the isothermal relaxation processes for supercooled-liquid and amorphous Pb were investigated by molecular dynamics simulation and cluster-type index met...The formation and evolution characteristics of bcc phase during the isothermal relaxation processes for supercooled-liquid and amorphous Pb were investigated by molecular dynamics simulation and cluster-type index method （CTIM）. It is found that during the relaxation process, the formation and evolution of bcc phase are closely dependent on the initial temperature and structure. During the simulation time scale, when the initial temperature is in the range of supercooled liquid region, the bcc phase can be formed and kept a long time; while it is in the range of glassy region, the bcc phase can be formed at first and then partially transformed into hcp phase; when it decreases to the lower one, the hcp and fcc phases can be directly transformed from the glassy structure without undergoing the metastable bcc phase. The Ostwald＇s ＂step rule＂ is impactful during the isothermal relaxation process of the supercooled and glassy Pb, and the metastable bcc phase plays an important role in the precursor of crystallization.展开更多
Ti-V-based alloys are proved of huge potential in storing hydrogen,but the incomplete reversible hydrogen storage capacity caused by overstability of V hydride has limited the large-scale application.In this study,Ti_...Ti-V-based alloys are proved of huge potential in storing hydrogen,but the incomplete reversible hydrogen storage capacity caused by overstability of V hydride has limited the large-scale application.In this study,Ti_(32)V_(40+x)Fe_(23-x)Mn_(5)(x=0,4,8,12,at.%)alloys were designed,and the effects of V/Fe ratio on phase constitution and hydrogen storage properties were investigated.The main phase of the alloys is body-centered cubic(BCC)phase,and the lattice constants of the BCC phase decrease with the decrease of V/Fe ratio.Moreover,C14 Laves phase exists in alloys with a Fe content of 19at.%to 23at.%.For hydrogenation,the C14 Laves phase can accelerate the hydrogen absorption rate,but the hydrogen absorption capacity is reduced.With the decrease of V/Fe ratio,the hydride gradually destabilizes.Owing to its large lattice constant and high hydrogen absorption phase content,the Ti_(32)V_(52)Fe_(11)Mn_(5)alloy shows the most enhanced hydrogen storage properties with hydrogenation and dehydrogenation capacities of 3.588wt.%at 298 K and 1.688wt.%at 343 K,respectively.The hydrogen absorption capacity of this alloy can be reserved to 3.574wt.%after 20 cycles of hydrogen absorption and desorption.展开更多
The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stab...The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stable ordered Nb-Ti compound under ambient pressure.Extensive first-principles calculations have provided insights into the electronic structure,bonding and superconducting properties of Nb_(7)Ti.The superconducting transition temperature(T_(c))for Nb_(7)Ti at ambient pressure is estimated within the framework of BCS theory to be about 17.5 K,which is significantly higher—nearly double—that of the widely utilized NbTi alloy.Furthermore,the results unveil that the high T_(c) is mainly attributed to the unique ordered lattice along with the strong electron-phonon coupling driven by interatomic interactions at mid-frequency and phonon softening induced by low-frequency Fermi surface nesting.Valuable insights are provided for the subsequent synthesis of application-oriented superconductors at low pressure.展开更多
The hydrogen storage performance of single BCC phase Ti-V-based alloys was investigated. A hydrogen absorption capacity of 4.2% was achieved at 293 K at a modest pressure(3 MPa) for Ti-40V-10Cr-10Mn alloy. The effecti...The hydrogen storage performance of single BCC phase Ti-V-based alloys was investigated. A hydrogen absorption capacity of 4.2% was achieved at 293 K at a modest pressure(3 MPa) for Ti-40V-10Cr-10Mn alloy. The effective hydrogen capacity of this alloy is 2.6% at 353 K. Moreover, the alloy exhibits a better activation property and flatter hydrogen absorption-desorption plateau. In order to meet different practical application needs, a series of Ti-V-based alloys with various PCT plateau pressures could be obtained by varying the element contents of the alloys, which opened the hope to bring Ti-V-based alloy into reaching the practical application for onboard hydrogen storage systems in fuel cell powered vehicles.展开更多
An ω phase with a primitive hexagonal crystal structure has been found to be a ωmmon metastable phase in body-centered cubic （bcc） metals and alloys. In general, ω phase precipitates out as a high density of nano...An ω phase with a primitive hexagonal crystal structure has been found to be a ωmmon metastable phase in body-centered cubic （bcc） metals and alloys. In general, ω phase precipitates out as a high density of nanoscale particles and can obviously strengthen the alloys; however, ωarsening of the ω particles significantly reduces the alloy ductility. The ω phase has ωherent interfacial structure with its bcc matrix phase, and its lattice parameters are aω ---- x/2 x abcc and ωbcc= v/3/2 abcc abet. The ωmmon { 112} （111）-type twinning in bcc metals and alloys can be treated as the product of the ω ~ bcc phase transition, also known as the ω-lattice mechanism. The ω phase＇s behavior in metastable 13-type Ti alloys will be briefly reviewed first since the ω phase was first found in the alloy system, and then the existence of the ω phase in carbon steels will be discussed. Carbon plays a crucial role in promoting the ω formation in steel, and the ω phase can form a solid solution with various carbon ωntents. Hence, the martensitic substructure can be treated as an ct-Fe matrix embedded with a high density of nanoscale ω-Fe particles enriched with carbon. The reωgnition of the ω phase in steel is expected to advance the understanding of the relationship between the microstructure and mechanical properties in bcc steels, as well as the behavior of martensitic transformations, twinning formation, and martensitic substructure.展开更多
Hydrogen energy has gained widespread recognition for its environmentally friendly nature,high energy density and abundant resources,making it a promising energy carrier for a sustainable and clean energy society.Howe...Hydrogen energy has gained widespread recognition for its environmentally friendly nature,high energy density and abundant resources,making it a promising energy carrier for a sustainable and clean energy society.However,safe and efficient hydrogen storage remains a significant challenge due to its inherent leakiness and flammability.To overcome these challenges,alloys featuring body-centered cubic(BCC)structures have emerged as compelling candidates for hydrogen storage,owing to their exceptional capacity to achieve high-density hydrogen storage up to 3.8 wt%at ambient temperatures.Nonetheless,their practical application faces limited dehydriding capacity,complex activation processes,high costs and poor cyclic stability.Various modification strategies have been explored to overcome these limitations,including lattice regulation,element substitution,rare earth doping and heat treatment.This progress report presents an overview of the previous advancements to enhance five crucial aspects(high-V,medium-V,low-V,V-free and high-entropy alloys)in composition design and hydrogen storage properties within BCC-structured alloys.Subsequently,an in-depth analysis is conducted to examine the relationship between crystal structures and hydrogen storage properties specific to BCC-structured alloys,covering aspects such as composition,crystal structure,hydrogen storage capacity,enthalpy and entropy.Furthermore,this review explores current challenges in this field and outlines directions for future research.These insights provide valuable guidance for the design of innovative and cost-effective hydrogen storage alloys.展开更多
基金Projects (50831003, 50571037) supported by the National Natural Science Foundation of China
文摘The formation and evolution characteristics of bcc phase during the isothermal relaxation processes for supercooled-liquid and amorphous Pb were investigated by molecular dynamics simulation and cluster-type index method （CTIM）. It is found that during the relaxation process, the formation and evolution of bcc phase are closely dependent on the initial temperature and structure. During the simulation time scale, when the initial temperature is in the range of supercooled liquid region, the bcc phase can be formed and kept a long time; while it is in the range of glassy region, the bcc phase can be formed at first and then partially transformed into hcp phase; when it decreases to the lower one, the hcp and fcc phases can be directly transformed from the glassy structure without undergoing the metastable bcc phase. The Ostwald＇s ＂step rule＂ is impactful during the isothermal relaxation process of the supercooled and glassy Pb, and the metastable bcc phase plays an important role in the precursor of crystallization.
基金supported by the National Key Research and Development Program of China(2023YFB4005401)the National Natural Science Foundation of China(52425401,52204386)the Natural Science Foundation of Heilongjiang Province(JQ2023E003).
文摘Ti-V-based alloys are proved of huge potential in storing hydrogen,but the incomplete reversible hydrogen storage capacity caused by overstability of V hydride has limited the large-scale application.In this study,Ti_(32)V_(40+x)Fe_(23-x)Mn_(5)(x=0,4,8,12,at.%)alloys were designed,and the effects of V/Fe ratio on phase constitution and hydrogen storage properties were investigated.The main phase of the alloys is body-centered cubic(BCC)phase,and the lattice constants of the BCC phase decrease with the decrease of V/Fe ratio.Moreover,C14 Laves phase exists in alloys with a Fe content of 19at.%to 23at.%.For hydrogenation,the C14 Laves phase can accelerate the hydrogen absorption rate,but the hydrogen absorption capacity is reduced.With the decrease of V/Fe ratio,the hydride gradually destabilizes.Owing to its large lattice constant and high hydrogen absorption phase content,the Ti_(32)V_(52)Fe_(11)Mn_(5)alloy shows the most enhanced hydrogen storage properties with hydrogenation and dehydrogenation capacities of 3.588wt.%at 298 K and 1.688wt.%at 343 K,respectively.The hydrogen absorption capacity of this alloy can be reserved to 3.574wt.%after 20 cycles of hydrogen absorption and desorption.
基金supported by the National Natural Science Foundation of China(Grant Nos.12122405,12274169,and 11574109)the Fundamental Research Funds for the Central Universities。
文摘The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stable ordered Nb-Ti compound under ambient pressure.Extensive first-principles calculations have provided insights into the electronic structure,bonding and superconducting properties of Nb_(7)Ti.The superconducting transition temperature(T_(c))for Nb_(7)Ti at ambient pressure is estimated within the framework of BCS theory to be about 17.5 K,which is significantly higher—nearly double—that of the widely utilized NbTi alloy.Furthermore,the results unveil that the high T_(c) is mainly attributed to the unique ordered lattice along with the strong electron-phonon coupling driven by interatomic interactions at mid-frequency and phonon softening induced by low-frequency Fermi surface nesting.Valuable insights are provided for the subsequent synthesis of application-oriented superconductors at low pressure.
文摘The hydrogen storage performance of single BCC phase Ti-V-based alloys was investigated. A hydrogen absorption capacity of 4.2% was achieved at 293 K at a modest pressure(3 MPa) for Ti-40V-10Cr-10Mn alloy. The effective hydrogen capacity of this alloy is 2.6% at 353 K. Moreover, the alloy exhibits a better activation property and flatter hydrogen absorption-desorption plateau. In order to meet different practical application needs, a series of Ti-V-based alloys with various PCT plateau pressures could be obtained by varying the element contents of the alloys, which opened the hope to bring Ti-V-based alloy into reaching the practical application for onboard hydrogen storage systems in fuel cell powered vehicles.
文摘An ω phase with a primitive hexagonal crystal structure has been found to be a ωmmon metastable phase in body-centered cubic （bcc） metals and alloys. In general, ω phase precipitates out as a high density of nanoscale particles and can obviously strengthen the alloys; however, ωarsening of the ω particles significantly reduces the alloy ductility. The ω phase has ωherent interfacial structure with its bcc matrix phase, and its lattice parameters are aω ---- x/2 x abcc and ωbcc= v/3/2 abcc abet. The ωmmon { 112} （111）-type twinning in bcc metals and alloys can be treated as the product of the ω ~ bcc phase transition, also known as the ω-lattice mechanism. The ω phase＇s behavior in metastable 13-type Ti alloys will be briefly reviewed first since the ω phase was first found in the alloy system, and then the existence of the ω phase in carbon steels will be discussed. Carbon plays a crucial role in promoting the ω formation in steel, and the ω phase can form a solid solution with various carbon ωntents. Hence, the martensitic substructure can be treated as an ct-Fe matrix embedded with a high density of nanoscale ω-Fe particles enriched with carbon. The reωgnition of the ω phase in steel is expected to advance the understanding of the relationship between the microstructure and mechanical properties in bcc steels, as well as the behavior of martensitic transformations, twinning formation, and martensitic substructure.
基金supported by the National Key R&D Program of China(No.2022YFB3504700)the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDA0400304)the Research Fund of Key Laboratory of Rare Earths,Chinese Academy of Sciences(No.E32PF00116).
文摘Hydrogen energy has gained widespread recognition for its environmentally friendly nature,high energy density and abundant resources,making it a promising energy carrier for a sustainable and clean energy society.However,safe and efficient hydrogen storage remains a significant challenge due to its inherent leakiness and flammability.To overcome these challenges,alloys featuring body-centered cubic(BCC)structures have emerged as compelling candidates for hydrogen storage,owing to their exceptional capacity to achieve high-density hydrogen storage up to 3.8 wt%at ambient temperatures.Nonetheless,their practical application faces limited dehydriding capacity,complex activation processes,high costs and poor cyclic stability.Various modification strategies have been explored to overcome these limitations,including lattice regulation,element substitution,rare earth doping and heat treatment.This progress report presents an overview of the previous advancements to enhance five crucial aspects(high-V,medium-V,low-V,V-free and high-entropy alloys)in composition design and hydrogen storage properties within BCC-structured alloys.Subsequently,an in-depth analysis is conducted to examine the relationship between crystal structures and hydrogen storage properties specific to BCC-structured alloys,covering aspects such as composition,crystal structure,hydrogen storage capacity,enthalpy and entropy.Furthermore,this review explores current challenges in this field and outlines directions for future research.These insights provide valuable guidance for the design of innovative and cost-effective hydrogen storage alloys.
