The present study carries out systematic thermodynamics analysis of Grain Boundary(GB)segregation and relaxation in NanoGrained(NG)polycrystalline alloys.GB segregation and relaxation is an internal process towards th...The present study carries out systematic thermodynamics analysis of Grain Boundary(GB)segregation and relaxation in NanoGrained(NG)polycrystalline alloys.GB segregation and relaxation is an internal process towards thermodynamic equilibrium,which occurs naturally in NG alloys without any applied loads,causes deformation and generates internal stresses.The analysis comprehensively investigates the multiple coupling effects among chemical concentrations and mechanical stresses in GBs and grains.A hybrid approach of eigenstress and eigenstrain is developed herein to solve the multiple coupling problem.The analysis results indicate that the GB stress and grain stress induced by GB segregation and relaxation can be extremely high in NG alloys,reaching the GPa level,which play an important role in the thermal stability of NG alloys,especially via the coupling terms between stress and concentration.The present theoretic analysis proposes a novel criterion of thermal stability for NG alloys,which is determined by the difference in molar free energy between a NG alloy and its reference single crystal with the same nominal chemical composition.If the difference at a temperature is negative or zero,the NG alloy is thermal stable at that temperature,otherwise unstable.展开更多
Nanowires(NWs) exhibit size-dependent mechanical properties due to the high surface/volume ratio, in which temperature also plays an important role. The surface eigenstress model is further developed here to quantitat...Nanowires(NWs) exhibit size-dependent mechanical properties due to the high surface/volume ratio, in which temperature also plays an important role. The surface eigenstress model is further developed here to quantitatively predict the size-dependent mechanical properties of NWs and results in analytic formulas. Molecular dynamics(MD) simulations are conducted to study the size-dependent mechanical of [100], [110] and [111] Ni and Si nanowires within the temperature range of 100–400 K and the MD results verify perfectly the newly developed surface eigenstress model.展开更多
基金supported by the National Key R&D Program of China(Grant No.2017YFB0701604)the National Natural Science Foundation of China(Grant No.11672168)for financial support。
文摘The present study carries out systematic thermodynamics analysis of Grain Boundary(GB)segregation and relaxation in NanoGrained(NG)polycrystalline alloys.GB segregation and relaxation is an internal process towards thermodynamic equilibrium,which occurs naturally in NG alloys without any applied loads,causes deformation and generates internal stresses.The analysis comprehensively investigates the multiple coupling effects among chemical concentrations and mechanical stresses in GBs and grains.A hybrid approach of eigenstress and eigenstrain is developed herein to solve the multiple coupling problem.The analysis results indicate that the GB stress and grain stress induced by GB segregation and relaxation can be extremely high in NG alloys,reaching the GPa level,which play an important role in the thermal stability of NG alloys,especially via the coupling terms between stress and concentration.The present theoretic analysis proposes a novel criterion of thermal stability for NG alloys,which is determined by the difference in molar free energy between a NG alloy and its reference single crystal with the same nominal chemical composition.If the difference at a temperature is negative or zero,the NG alloy is thermal stable at that temperature,otherwise unstable.
基金supported by the National Key R&D Program of China (Grant No. 2017YFB0701600)the National Natural Science Foundation of China (Grant No. 11672168)the Science and Technology Commission of Shanghai Municipality (Grant Nos. 15DZ2260300 and 16DZ2260600)
文摘Nanowires(NWs) exhibit size-dependent mechanical properties due to the high surface/volume ratio, in which temperature also plays an important role. The surface eigenstress model is further developed here to quantitatively predict the size-dependent mechanical properties of NWs and results in analytic formulas. Molecular dynamics(MD) simulations are conducted to study the size-dependent mechanical of [100], [110] and [111] Ni and Si nanowires within the temperature range of 100–400 K and the MD results verify perfectly the newly developed surface eigenstress model.
