案例计算材料学导论site order.pptxVIP

Challenge for building phase diagram Experimental building involves numerous of hard work, time and cost consuming.The repeatability sometime seems lowCalculation of Phase Diagram (CALPHAD) by fit limited experimental data and optimize model parameter.Model is simplified and independent of crystal information.Reassessment is endless due to new expt. data reportedAlloy phaseLiquid phaseSolid solution phaseIntermetallics compoundsBulk Metallic Glass (Amorphous phase)Crystal phase晶体点阵结构库原型索引表(FCC)(BCC)(Laves)资料来源：(美国海军研究室 计算材料学中心 晶体点阵结构库原型索引表)/lattice/prototype.html理论模型L12型的FCC结构合金AuCu3B2型的BCC结构合金NiAlC15型的Laves相结构合金MgCu2根据严格的晶体学信息，建立相应的双亚晶格模型： 未知数为?AB3型（FCC）?AB型（BCC）?AB2型(Laves)Al(4c1)Nb(4c2)Ti(8g)Alloy: Ti2AlNb (orthormbic)Prototype: NaHg Space Group: Cmcm(#63)Pearson Symbol: oC16 Struct. Report: N/A Sublattice (Wyckoff):8g,4c1 and 4c2Alloy: α2 -Ti3AlPrototype:Ni3Sn Space Group: P63/mmc (#194) Pearson Symbol: oC16 Struct. Report: D019 Sublattice Wyckoff):2c and 6hAlloy: γ-TiAl Prototype: AuCuSpace Group: P4/mmm (#123)Pearson Symbol: tP2 Struct. Report: L10 Sublattice (Wyckoff): 1a, 1c and 2e 材料性能与亚晶格上原子占位密切相关，第三以及第四组元合金化是提高有关性能的有效途径。 因此，我们首先弄清合金相的精细结构，然后预测有关材料的热力学、弹性、磁性等。 Our thinking is:Firstly, understanding the fine structure of the single phase, For example, the site occupancy of alloying element in sublattice,Then considering the heterogeneous phase coexist based on phase equilibrium给定合金成分和热处理温度后，可定量预测出合金中各相的比例（相含量）、各相的成分。进而用第一性原理等计算（预测）各相的物理力学性质，根据混合律，以及交换耦合关系，得到材料的物理、力学性质。Site preference is essential in Intermetallics:Each element shows site preference in sublattice.It depend on the alloy composition and heat treatment conditions.It affects the physical and mechanical properties heavily.For example:Only when Mo or Cr atoms occupy the body center of B2_BCC NiAl alloy, the ductility at room temperature can be improved effectively.Disordered Ni3Mn shows paramagnetic, while ordered Ni3Mn shows ferromagnetic.So it is essential to understand its site preference a