We investigate the site occupancy and the interfacial energetics of TiAl-Ti 3 Al binary-phase system with H using a first-principles method.H energetically prefers to occupy the Ti-rich octahedral interstitial site be...We investigate the site occupancy and the interfacial energetics of TiAl-Ti 3 Al binary-phase system with H using a first-principles method.H energetically prefers to occupy the Ti-rich octahedral interstitial site because H prefers to bond with Ti rather than with Al.The occupancy tendency of H in the binary phase TiAl-Ti 3 Al alloy from high to low is 2-Ti 3 Al to/2 interface and-TiAl,because the decrease of the Ti local concentration is in the same order.We demonstrate that H can largely affect the mechanical properties of the TiAl-Ti 3 Al system.On the one hand,H at the interface reduces the interface energy with the H 2 molecule as a reference,implying the TiAl/Ti 3 Al interface is stabilized.On the other hand,the ratio between the cleavage energy and the unstable stacking fault energy decreases after H-doping,indicating H will reduce the ductility of the TiAl/Ti 3 Al interface.Consequently,the mechanical property variation of TiAl alloy due to the presence of H not only depends on the amount of TiAl/Ti 3 Al interfaces but also is related to the H concentration in the alloy.展开更多
Helium atoms were implanted into niobium-doped tungsten and pure tungsten via ion implantation, and the effect of helium implantation on mechanical properties of two types of sample was studied by X-ray photoelectron ...Helium atoms were implanted into niobium-doped tungsten and pure tungsten via ion implantation, and the effect of helium implantation on mechanical properties of two types of sample was studied by X-ray photoelectron spectroscopy, scanning electron microscope and nano-hardness tester. The results clearly show that the surface hardness and elastic modulus of tungsten are improved by implanted niobium ions, and the degradation of mechanical properties is mitigated comparing to pure tungsten under identical helium implantation fluence. It can be concluded that the defects induced by niobium implantation improved the mechanical properties of tungsten by obstructing the slip of dislocation.展开更多
Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material,which is a key factor that needs to be considered in design of such kind of ma...Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material,which is a key factor that needs to be considered in design of such kind of material.Via the quantum mechanics first-principles calculations,one can gain structure,elastic constant,energetics,and stress of selected material system,based on which one is able to predict the mechanical properties or provide useful insights for the mechanical properties of the materials.This can be done either directly or in combination with the empirical criterions.This paper reviews the recent research advances on the attempts to predict the mechanical properties of structural materials from first principles.展开更多
Motivated by a grain boundary(GB) healing mechanism that GB turns into a mobile sink through migration to eliminate the vacancies in a bulk, we have further investigated the influence of the retained hydrogen(H) on th...Motivated by a grain boundary(GB) healing mechanism that GB turns into a mobile sink through migration to eliminate the vacancies in a bulk, we have further investigated the influence of the retained hydrogen(H) on the GB migration in tungsten using a molecular dynamics simulation. We show that H hinders the GB migration at different H concentrations and temperatures, and such friction of GB migration due to the presence of H increases with the H concentration and decreases with temperature. We demonstrate that H follows the GB-migration as the temperature is higher than 300 K. Most importantly, the presence of H induces a disordering of GB, which affects the GB migration significantly.展开更多
文摘We investigate the site occupancy and the interfacial energetics of TiAl-Ti 3 Al binary-phase system with H using a first-principles method.H energetically prefers to occupy the Ti-rich octahedral interstitial site because H prefers to bond with Ti rather than with Al.The occupancy tendency of H in the binary phase TiAl-Ti 3 Al alloy from high to low is 2-Ti 3 Al to/2 interface and-TiAl,because the decrease of the Ti local concentration is in the same order.We demonstrate that H can largely affect the mechanical properties of the TiAl-Ti 3 Al system.On the one hand,H at the interface reduces the interface energy with the H 2 molecule as a reference,implying the TiAl/Ti 3 Al interface is stabilized.On the other hand,the ratio between the cleavage energy and the unstable stacking fault energy decreases after H-doping,indicating H will reduce the ductility of the TiAl/Ti 3 Al interface.Consequently,the mechanical property variation of TiAl alloy due to the presence of H not only depends on the amount of TiAl/Ti 3 Al interfaces but also is related to the H concentration in the alloy.
基金supported by the National Natural Science Foundation of China(Grant Nos. 51061130558 and 51171006)the National Magnetic Confinement Fusion Program(Grant No. 2011GB108008)
文摘Helium atoms were implanted into niobium-doped tungsten and pure tungsten via ion implantation, and the effect of helium implantation on mechanical properties of two types of sample was studied by X-ray photoelectron spectroscopy, scanning electron microscope and nano-hardness tester. The results clearly show that the surface hardness and elastic modulus of tungsten are improved by implanted niobium ions, and the degradation of mechanical properties is mitigated comparing to pure tungsten under identical helium implantation fluence. It can be concluded that the defects induced by niobium implantation improved the mechanical properties of tungsten by obstructing the slip of dislocation.
基金supported by the National Natural Science Foundation of China (Grant No. 51061130558)
文摘Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material,which is a key factor that needs to be considered in design of such kind of material.Via the quantum mechanics first-principles calculations,one can gain structure,elastic constant,energetics,and stress of selected material system,based on which one is able to predict the mechanical properties or provide useful insights for the mechanical properties of the materials.This can be done either directly or in combination with the empirical criterions.This paper reviews the recent research advances on the attempts to predict the mechanical properties of structural materials from first principles.
基金supported by the National Magnetic Confinement Fusion Program(Grant No.2013GB109002)the National Natural Science Foundation of China(Grant Nos.51171008 and 51325103)
文摘Motivated by a grain boundary(GB) healing mechanism that GB turns into a mobile sink through migration to eliminate the vacancies in a bulk, we have further investigated the influence of the retained hydrogen(H) on the GB migration in tungsten using a molecular dynamics simulation. We show that H hinders the GB migration at different H concentrations and temperatures, and such friction of GB migration due to the presence of H increases with the H concentration and decreases with temperature. We demonstrate that H follows the GB-migration as the temperature is higher than 300 K. Most importantly, the presence of H induces a disordering of GB, which affects the GB migration significantly.