First-Principle Calculations of the MgYA4（A=Co and Ni）Phase with AuBe5-Type Structure
来源期刊：Acta Metallurgica Sinica2015年第11期
论文作者：Na Wang Wei-Bing Zhang Bi-Yu Tang En-Jie He Mao-Lian Zhang
文章页码：1326 - 1331
摘 要：First-principles calculations have been performed to study the structural,mechanical and magnetic properties of the MgYCo4 and MgYNi4 phases in AuBe5-type structure.The obtained values of cohesive energy as well as formation energy prove that the MgYCo4 and MgYNi4 phases have a good combination of structural stability and alloying ability,which is also supported by electronic structure.It is found that the magnetic moment of the MgYCo4 phase is 19.06 μB per unit cell mainly owed to the 3d state of Co atom,and the MgYNi4 phase exhibits no magnetism.Both the trigonal shear constant C44 and the shear modulus G of the Mg YNi4 phase are larger than those of the MgYCo4 phase.Plasticity of alloys has been estimated by the C11-C12 and Young’s modulus E,and C12-C44,shear to bulk modulus ratio G/B and Poisson’s ratio v have been studied to predict the ductility of alloys.According to the calculated results,the MgYCo4 phase has better plasticity as well as ductility,compared with the MgYNi4 phase.
Na Wang1，Wei-Bing Zhang2，Bi-Yu Tang3，En-Jie He1，Mao-Lian Zhang1
1. College of Electrical and Electronic Engineering,Anhui Science and Technology University2. School of Physics and Electronic Science,Changsha University of Science and Technology3. School of Chemistry and Chemical Engineering,Guangxi University
摘 要：First-principles calculations have been performed to study the structural,mechanical and magnetic properties of the MgYCo4 and MgYNi4 phases in AuBe5-type structure.The obtained values of cohesive energy as well as formation energy prove that the MgYCo4 and MgYNi4 phases have a good combination of structural stability and alloying ability,which is also supported by electronic structure.It is found that the magnetic moment of the MgYCo4 phase is 19.06 μB per unit cell mainly owed to the 3d state of Co atom,and the MgYNi4 phase exhibits no magnetism.Both the trigonal shear constant C44 and the shear modulus G of the Mg YNi4 phase are larger than those of the MgYCo4 phase.Plasticity of alloys has been estimated by the C11-C12 and Young’s modulus E,and C12-C44,shear to bulk modulus ratio G/B and Poisson’s ratio v have been studied to predict the ductility of alloys.According to the calculated results,the MgYCo4 phase has better plasticity as well as ductility,compared with the MgYNi4 phase.
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