基于SPH方法的低压铸造充型过程数值模拟

借助光滑粒子流体动力学(SPH)方法,对所建立的低压铸造充型模型进行了数值模拟,并将模拟结果与Win-cast软件的模拟结果进行对比。结果表明,SPH方法与Win-cast软件模拟结果基本一致,能够较准确地模拟低压铸造充型过程。     

First-principles study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy

The influence of temperature and pressure on the electronic, elastic, structural, and thermodynamic properties of Ni3Al alloy was investigated by performing a first-principles study. The calculated elastic constants, equilibrium lattice constants, and elastic modulus agree well with the recorded theoretical and experimental data. The calculated elastic constants indicate that C11 is more sensitive than C12 and C44 to pressure. The Young’s modulus, bulk modulus, and shear modulus increase with an increase in pressure. The ratio of bulk to shear modulus (B/G) and anisotropy factor A were also analyzed. The Debye temperature was obtained by calculating the elastic constants, and it changed with the change in the pressure. The thermal expansion coefficient, normalized volume, heat capacity, bulk modulus, and Debye temperature Θ were determined and analyzed by using the quasi-harmonic Debye model at pressures of 0–60 GPa and temperatures of 0–1600 K. Finally, the density of states and Mulliken population were investigated and the effect of pressure on these was analyzed.     

Effects of point defects on properties of B2 NiAl: A first-principles study

The basic properties, heats of formation, energies of formation, equilibrium concentration of point defects, elastic properties, and electronic structures for point defect structures of B2-NiAl crystal are detailed analyzed by the density functional theory. Compared with B2-NiAl and other B2 intermetallic compounds, purity NiAl has the better ductility and bonding strength. According to the calculated heats of formation, energies of formation, and equilibrium concentration of point defects, the Ni antisite and Ni vacancy are primary defects in B2-NiAl crystal. The calculated G/B0 and Cauchy pressure parameters C12–C44 values confirm that Ni vacancy, Ni antisite, and Al antisite can promote the brittleness of B2-NiAl, and in which Ni vacancy is the primary defect, while Al vacancy with a low concentration can improve ductility of B2-NiAl. The density of state confirms that B2-NiAl intermetallic compounds are conductors, and point defects can promote the stability of the system expect Ni antisite defect.     

第一性原理研究点缺陷对B2结构NiAl合金性能的影响（英文）

采用基于密度泛函理论的第一性原理计算分析了含点缺陷结构NiAl晶胞的形成热、形成能、点缺陷平衡浓度、力学性能、电子结构等。将NiAl与其他B2结构的金属间化合物进行对比,发现NiAl拥有更好的塑性和成键强度。根据形成热、形成能和点缺陷平衡浓度的计算结果,发现Ni反位和空位缺陷是NiAl晶胞结构中主要的点缺陷。通过Pugh(G/B_0)和Cauchy(C_(12)–C_(44))准则预测出Ni空位和反位缺陷、Al反位缺陷能够提升NiAl合金的脆性,其中Ni空位缺陷作用最明显;而Al空位缺陷能够改善NiAl合金的塑性,但在NiAl合金中的浓度很低。态密度计算结果发现NiAl合金具有良好的导电性能,Ni空位缺陷、Al空位和反位缺陷能够提升NiAl合金的稳定性。     

基于SPH法的AZ31镁合金ECAP过程数值模拟

引入一种新的无网格法——光滑粒子流体动力学法(Smooth Particle Hydrodynamics,SPH),将问题域离散为一系列粒子,避免了由于网格的划分导致计算精度下降。通过建立数学模型并编写SPH方法程序,对AZ31镁合金ECAP过程在高挤压速度下的裂纹萌生和扩展进行数值模拟,并将模拟结果与有限元模拟结果及试验结果进行对比,验证了所建SPH程序的准确性及可行性。