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
Despite the promising prospects of body-centered cubic iron(BCC Fe)in aerospace,energy transportation,and nuclear applications,the effects of extreme environments on its mechanical behaviors and deformation mechanisms...Despite the promising prospects of body-centered cubic iron(BCC Fe)in aerospace,energy transportation,and nuclear applications,the effects of extreme environments on its mechanical behaviors and deformation mechanisms remain elusive to date.In this work,the mechanical responses and deformation behaviors of BCC Fe single crystals under extreme loading conditions are investigated by performing the three-dimensional discrete dislocation dynamics simulations.It turns out that the yield strength(oy)of BCC Fe can be enhanced by increasing the strain rate()and/or decreasing the deformation temperature(T).With the strain rate increasing from=10^(2)s^(-1)to 106 s^(-1),the yield strength at 300 K rises fromσy=51.14 MPa to 1114.57 MPa.When the strain rate exceeds 10^(3)s^(-1),an elastic overshoot phenomenon appears because the applied stress and the low initial dislocation density at the early tensile stage cannot drive the plastic deformation immediately.With the temperature increasing from T=100 K to 800 K,the yield strength atσ_(y)=10^(3)3 s^(-1)decreases fromσε=64.97 MPa to 59.50 MPa.Such temperature and strain rate sensitivity of deformation behaviors are clarified from variations in the configurations of dislocation evolution and dislocation density fluxes.It is demonstrated that at low strain rate(ε≤10^(3)s^(-1))conditions,the deformation behaviors of BCC Fe are dominated by the dislocation multi-slip mechanism.With increasing strain rate to e.g.,>10^(3)s^(-1),the deformation behaviors are governed by the dislocation single-slip.Our investigation on the temperature and strain rate sensitivity of deformation behaviors provides insightful guidance for optimizing the mechanical performances of BCC Fe based ferritic steels.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
采用基于密度泛函理论(DFT)的第一性原理,研究了Ni对bcc-Fe/ε-Cu界面结合的影响。建立了ε-Cu在bcc-Fe的析出模型,选取界面两侧不同阵点位置,计算Ni在不同位置的偏聚能,分析了Ni在界面区域的占位倾向,在此基础上探究了Ni对bcc-Fe/ε-C...采用基于密度泛函理论(DFT)的第一性原理,研究了Ni对bcc-Fe/ε-Cu界面结合的影响。建立了ε-Cu在bcc-Fe的析出模型,选取界面两侧不同阵点位置,计算Ni在不同位置的偏聚能,分析了Ni在界面区域的占位倾向,在此基础上探究了Ni对bcc-Fe/ε-Cu界面结合的影响。利用Rice-Wang热力学模型的计算表明,当Ni原子处于偏聚能最低的位置时,能够强化界面的结合。而界面分离功计算结果显示,Ni偏聚于bcc-Fe/ε-Cu界面后,界面分离功由279.8 m J·m^(-2)增加到286.7 m J·m^(-2),表明Ni偏聚后会使界面体系更加稳定。Ni偏聚于界面后对界面区域的电子结构也产生一定影响,差分电荷密度显示,与纯bcc-Fe/ε-Cu界面相比,Ni偏聚后会在其周围聚集较多的电子,且Ni与相邻原子之间电子云方向性更为明显;同时,Ni也使近邻Cu和Fe原子的态密度(DOS)向成键态偏移,这使得Ni偏聚加强了bcc-Fe/ε-Cu界面的结合,使界面区更为稳定。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.52171013 and 52130110)the Key Research and Development Program of Shaanxi(Grant No.2025CY-YBXM-127)+1 种基金the Natural Science Foundation of Chongqing(Grant No.CSTB2022NSCQ-MSX0369)the Research Fund of the State Key Laboratory of Solidification Processing(NPU)China(Grant No.2023-QZ-03)。
文摘Despite the promising prospects of body-centered cubic iron(BCC Fe)in aerospace,energy transportation,and nuclear applications,the effects of extreme environments on its mechanical behaviors and deformation mechanisms remain elusive to date.In this work,the mechanical responses and deformation behaviors of BCC Fe single crystals under extreme loading conditions are investigated by performing the three-dimensional discrete dislocation dynamics simulations.It turns out that the yield strength(oy)of BCC Fe can be enhanced by increasing the strain rate()and/or decreasing the deformation temperature(T).With the strain rate increasing from=10^(2)s^(-1)to 106 s^(-1),the yield strength at 300 K rises fromσy=51.14 MPa to 1114.57 MPa.When the strain rate exceeds 10^(3)s^(-1),an elastic overshoot phenomenon appears because the applied stress and the low initial dislocation density at the early tensile stage cannot drive the plastic deformation immediately.With the temperature increasing from T=100 K to 800 K,the yield strength atσ_(y)=10^(3)3 s^(-1)decreases fromσε=64.97 MPa to 59.50 MPa.Such temperature and strain rate sensitivity of deformation behaviors are clarified from variations in the configurations of dislocation evolution and dislocation density fluxes.It is demonstrated that at low strain rate(ε≤10^(3)s^(-1))conditions,the deformation behaviors of BCC Fe are dominated by the dislocation multi-slip mechanism.With increasing strain rate to e.g.,>10^(3)s^(-1),the deformation behaviors are governed by the dislocation single-slip.Our investigation on the temperature and strain rate sensitivity of deformation behaviors provides insightful guidance for optimizing the mechanical performances of BCC Fe based ferritic steels.
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.
文摘采用基于密度泛函理论(DFT)的第一性原理,研究了Ni对bcc-Fe/ε-Cu界面结合的影响。建立了ε-Cu在bcc-Fe的析出模型,选取界面两侧不同阵点位置,计算Ni在不同位置的偏聚能,分析了Ni在界面区域的占位倾向,在此基础上探究了Ni对bcc-Fe/ε-Cu界面结合的影响。利用Rice-Wang热力学模型的计算表明,当Ni原子处于偏聚能最低的位置时,能够强化界面的结合。而界面分离功计算结果显示,Ni偏聚于bcc-Fe/ε-Cu界面后,界面分离功由279.8 m J·m^(-2)增加到286.7 m J·m^(-2),表明Ni偏聚后会使界面体系更加稳定。Ni偏聚于界面后对界面区域的电子结构也产生一定影响,差分电荷密度显示,与纯bcc-Fe/ε-Cu界面相比,Ni偏聚后会在其周围聚集较多的电子,且Ni与相邻原子之间电子云方向性更为明显;同时,Ni也使近邻Cu和Fe原子的态密度(DOS)向成键态偏移,这使得Ni偏聚加强了bcc-Fe/ε-Cu界面的结合,使界面区更为稳定。
