The equiatomic and equimass TiHfMo,TiHfMoNb and TiHfMoNbZr alloys were prepared,and their microstructure,mechanical properties and bio-corrosion behaviors were systematically investigated.The results demonstrated that...The equiatomic and equimass TiHfMo,TiHfMoNb and TiHfMoNbZr alloys were prepared,and their microstructure,mechanical properties and bio-corrosion behaviors were systematically investigated.The results demonstrated that all the multi-principal element alloys(MPEAs)had a single BCC phase structure without any intermetallic compounds.Moreover,the Young’s moduli and hardness of the MPEAs were respectively within the range of 95−126 GPa and 5.5−6.4 GPa,respectively.In simulated body fluids,the MPEAs had excellent resistance to chloride ion attack due to the fact that the passive films consisted of multiple oxides and the surface possessed large contact angles.Compared with CP-Ti and Ti6Al4V alloy,equiatomic TiHfMo and TiHfMoNb alloys had a desirable combination of pitting and corrosion resistance,wettability,and wear resistance,and can be utilized as potential candidates for biomedical metallic implants.展开更多
Molecular dynamics(MD)is a powerful method widely used in materials science and solid-state physics.The accuracy of MD simulations depends on the quality of the interatomic potentials.In this work,a special class of e...Molecular dynamics(MD)is a powerful method widely used in materials science and solid-state physics.The accuracy of MD simulations depends on the quality of the interatomic potentials.In this work,a special class of exact solutions to the equations of motion of atoms in a body-centered cubic(bcc)lattice is analyzed.These solutions take the form of delocalized nonlinear vibrational modes(DNVMs)and can serve as an excellent test of the accuracy of the interatomic potentials used in MD modeling for bcc crystals.The accuracy of the potentials can be checked by comparing the frequency response of DNVMs calculated using this or that interatomic potential with that calculated using the more accurate ab initio approach.DNVMs can also be used to train new,more accurate machine learning potentials for bcc metals.To address the above issues,it is important to analyze the properties of DNVMs,which is the main goal of this work.Considering only the point symmetry groups of the bcc lattice,34 DNVMs are found.Since interatomic potentials are not used in finding DNVMs,they are exact solutions for any type of potential.Here,the simplest interatomic potentials with cubic anharmonicity are used to simplify the analysis and to obtain some analytical results.For example,the dispersion relations for small-amplitude phonon modes are derived,taking into account interactions between up to the fourth nearest neighbor.The frequency response of the DNVMs is calculated numerically,and for some DNVMs examples of analytical analysis are given.The energy stored by the interatomic bonds of different lengths is calculated,which is important for testing interatomic potentials.The pros and cons of using DNVMs to test and improve interatomic potentials for metals are discussed.Since DNVMs are the natural vibrational modes of bcc crystals,any reliable interatomic potential must reproduce their properties with reasonable accuracy.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
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
基金the financial supports from the National Key Research and Development Program of China(No.2022YFB3707501)the National Natural Science Foundation of China(No.51701083)+2 种基金GDAS’Project of Science and Technology Development,China(Nos.2022GDASZH-2022010103,2022GDASZH-2022010107,2020GDASYL-20200102030)the financial support from the National Natural Science Foundation of China(No.52001137)the Basic and Applied Basic Research Foundation of Guangzhou,China(No.202201010206)。
文摘The equiatomic and equimass TiHfMo,TiHfMoNb and TiHfMoNbZr alloys were prepared,and their microstructure,mechanical properties and bio-corrosion behaviors were systematically investigated.The results demonstrated that all the multi-principal element alloys(MPEAs)had a single BCC phase structure without any intermetallic compounds.Moreover,the Young’s moduli and hardness of the MPEAs were respectively within the range of 95−126 GPa and 5.5−6.4 GPa,respectively.In simulated body fluids,the MPEAs had excellent resistance to chloride ion attack due to the fact that the passive films consisted of multiple oxides and the surface possessed large contact angles.Compared with CP-Ti and Ti6Al4V alloy,equiatomic TiHfMo and TiHfMoNb alloys had a desirable combination of pitting and corrosion resistance,wettability,and wear resistance,and can be utilized as potential candidates for biomedical metallic implants.
基金support of the RSF Grant No.24-11-00139(analytics,numerical results,manuscript writing)Daxing Xiong acknowledges the support of the NNSF Grant No.12275116,the NSF Grant No.2021J02051,and the startup fund Grant No.MJY21035For Aleksey A.Kudreyko,this work was supported by the Bashkir StateMedicalUniversity StrategicAcademic Leadership Program(PRIORITY-2030)(analytics).
文摘Molecular dynamics(MD)is a powerful method widely used in materials science and solid-state physics.The accuracy of MD simulations depends on the quality of the interatomic potentials.In this work,a special class of exact solutions to the equations of motion of atoms in a body-centered cubic(bcc)lattice is analyzed.These solutions take the form of delocalized nonlinear vibrational modes(DNVMs)and can serve as an excellent test of the accuracy of the interatomic potentials used in MD modeling for bcc crystals.The accuracy of the potentials can be checked by comparing the frequency response of DNVMs calculated using this or that interatomic potential with that calculated using the more accurate ab initio approach.DNVMs can also be used to train new,more accurate machine learning potentials for bcc metals.To address the above issues,it is important to analyze the properties of DNVMs,which is the main goal of this work.Considering only the point symmetry groups of the bcc lattice,34 DNVMs are found.Since interatomic potentials are not used in finding DNVMs,they are exact solutions for any type of potential.Here,the simplest interatomic potentials with cubic anharmonicity are used to simplify the analysis and to obtain some analytical results.For example,the dispersion relations for small-amplitude phonon modes are derived,taking into account interactions between up to the fourth nearest neighbor.The frequency response of the DNVMs is calculated numerically,and for some DNVMs examples of analytical analysis are given.The energy stored by the interatomic bonds of different lengths is calculated,which is important for testing interatomic potentials.The pros and cons of using DNVMs to test and improve interatomic potentials for metals are discussed.Since DNVMs are the natural vibrational modes of bcc crystals,any reliable interatomic potential must reproduce their properties with reasonable accuracy.
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.
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.
