Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermor...Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermore, the bulk modulus B increases, while the shear modulus G, elastic modulus E and anisotropie ratio A are reduced. The calculated Debye temperature of LaCuMg2 is lower, implying the weaker interaction between atoms in LaCuMg2. Then, the stress-strain curves in entire range and the ideal strength at critical strain are studied. The present results show that the lowest ideal tensile strength for LaMg3 and LaCuMg2 is in the 〈100〉 direction. The ideal shear strength on the 〈 1 ^-1 0〉（110） slip system of LaMg3 is greater than LaCuMg2. The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.展开更多
We have investigated the effects of B impurities on the structure and mechanical properties of NiA1 intermetallics by using a first-principles pseudopotential total-energy method, based on the density functional theor...We have investigated the effects of B impurities on the structure and mechanical properties of NiA1 intermetallics by using a first-principles pseudopotential total-energy method, based on the density functional theory with a generalized gradient approximation. We found that the impurity B atoms can either replace Ni atoms or Al atoms or both, depending on the surround- ing environment. We demonstrated that the presence of B will cause an increase in brittleness and a decrease in the ductility of NiAI for the Al-substitutional case, while causing an increase in the ductility of NiAl for the Ni-subtitutional case, based on the calculated elastic constants and the empirical criterions. This indicates that the effects of B impurities on the mechanical prop- erties of NiAl intermetallics are quite composition-dependent.展开更多
By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,sh...By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,shear moduli,Young's moduli and anisotropic parameter of these solid solutions have been calculated and analyzed.The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli.The results show that the 4f-electrons and atomic radii play an important role in the strengthening process.The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states.Finally,the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.展开更多
The first wall of the fusion reactor is a plasma-facing component and is a key link to maintain the integrity of structure during thermal shock induced by plasma disruptions. Be and W/Cu functionally graded materials ...The first wall of the fusion reactor is a plasma-facing component and is a key link to maintain the integrity of structure during thermal shock induced by plasma disruptions. Be and W/Cu functionally graded materials are two kinds of important plas- ma-facing materials （PFM） of first wall in fusion reactor currently. Previous researches seldom comparatively evaluated the normal servicing and heat shock resistance performance of first walls with those two kinds of PFMs. And also there lacks cou- pled thermal/mechanical analysis on the heat shock process in consideration of multiple thermal/mechanical phenomena, such as material melting, solidification, evaporation, etc., which is significant to further understand the heat shock damage mecha- nism of the first wall with different PFMs. With the aim of learning more detailed mechanical mechanism of thermal shock damage and then improving the thermal shock resistance performance of different first wall designs, the coupled ther- mal/mechanical response of two typical ITER-like first walls with PFM of Be and functionally graded W-Cu respectively un- der the heat shock of 1 2 GW/m2 are computed by the finite element method. Special considerations of elastic-plastic defor- mation, material melting, and solidification are included in numerical models and methods. The mechanical response behaviors of different structures and materials under the normal servicing operation as well as plasma disruption conditions are analyzed and investigated comparatively. The results reveal that heat is mainly deposited on the PFM layer in thc high energy shock pulse induced by plasma disruptions, resulting in complex thermal stress change as well as mechanical itTeversible damage of thermal elastic and plastic expansion, contraction and yielding. Compared with the first wall with Be PFM, which mitigates the damages from heat shock at most only in the PFM layer with cost of whole PFM layer plastic yielding, the first wall with graded W-Cu PFM is demonstrated to be possessed both of higher heat shock resistance performance and normal servicing performance, provided its material gradient and cooling capacity are well optimized under practical loading conditions.展开更多
基金Project(51071053)supported by the National Natural Science Foundation of ChinaProject(X071117)supported by the Scientific Research Foundation of Guangxi University,ChinaProject(KF0803)supported by the Open Project of Key Laboratory of Materials Design and Preparation Technology of Hunan Province,China
文摘Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermore, the bulk modulus B increases, while the shear modulus G, elastic modulus E and anisotropie ratio A are reduced. The calculated Debye temperature of LaCuMg2 is lower, implying the weaker interaction between atoms in LaCuMg2. Then, the stress-strain curves in entire range and the ideal strength at critical strain are studied. The present results show that the lowest ideal tensile strength for LaMg3 and LaCuMg2 is in the 〈100〉 direction. The ideal shear strength on the 〈 1 ^-1 0〉（110） slip system of LaMg3 is greater than LaCuMg2. The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.
基金supported by the Basic Research Project of High Education (Grant No. ZXH2009C004)the Foundation of CAUC (Grant No. 09QD06X)
文摘We have investigated the effects of B impurities on the structure and mechanical properties of NiA1 intermetallics by using a first-principles pseudopotential total-energy method, based on the density functional theory with a generalized gradient approximation. We found that the impurity B atoms can either replace Ni atoms or Al atoms or both, depending on the surround- ing environment. We demonstrated that the presence of B will cause an increase in brittleness and a decrease in the ductility of NiAI for the Al-substitutional case, while causing an increase in the ductility of NiAl for the Ni-subtitutional case, based on the calculated elastic constants and the empirical criterions. This indicates that the effects of B impurities on the mechanical prop- erties of NiAl intermetallics are quite composition-dependent.
基金supported by the National Basic Research Program of China(2007CB613704)
文摘By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,shear moduli,Young's moduli and anisotropic parameter of these solid solutions have been calculated and analyzed.The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli.The results show that the 4f-electrons and atomic radii play an important role in the strengthening process.The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states.Finally,the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.
基金supported by the National Magnetic Confinement Fusion Science Program of China(Grant Nos.2015GB121007&2013GB113004)
文摘The first wall of the fusion reactor is a plasma-facing component and is a key link to maintain the integrity of structure during thermal shock induced by plasma disruptions. Be and W/Cu functionally graded materials are two kinds of important plas- ma-facing materials （PFM） of first wall in fusion reactor currently. Previous researches seldom comparatively evaluated the normal servicing and heat shock resistance performance of first walls with those two kinds of PFMs. And also there lacks cou- pled thermal/mechanical analysis on the heat shock process in consideration of multiple thermal/mechanical phenomena, such as material melting, solidification, evaporation, etc., which is significant to further understand the heat shock damage mecha- nism of the first wall with different PFMs. With the aim of learning more detailed mechanical mechanism of thermal shock damage and then improving the thermal shock resistance performance of different first wall designs, the coupled ther- mal/mechanical response of two typical ITER-like first walls with PFM of Be and functionally graded W-Cu respectively un- der the heat shock of 1 2 GW/m2 are computed by the finite element method. Special considerations of elastic-plastic defor- mation, material melting, and solidification are included in numerical models and methods. The mechanical response behaviors of different structures and materials under the normal servicing operation as well as plasma disruption conditions are analyzed and investigated comparatively. The results reveal that heat is mainly deposited on the PFM layer in thc high energy shock pulse induced by plasma disruptions, resulting in complex thermal stress change as well as mechanical itTeversible damage of thermal elastic and plastic expansion, contraction and yielding. Compared with the first wall with Be PFM, which mitigates the damages from heat shock at most only in the PFM layer with cost of whole PFM layer plastic yielding, the first wall with graded W-Cu PFM is demonstrated to be possessed both of higher heat shock resistance performance and normal servicing performance, provided its material gradient and cooling capacity are well optimized under practical loading conditions.
