First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW

作     者：Uttam Bhandari Congyan Zhang Shengmin Guo Shizhong Yang Uttam Bhandari;Congyan Zhang;Shengmin Guo;Shizhong Yang

作者机构：Department of Computer ScienceSouthern University and Agricultural&Mechanical CollegeBaton RougeLouisiana 70813USA Department of Mechanical and Industrial EngineeringLouisiana State UniversityBaton RougeLouisiana 70803USA 

出 版 物：《International Journal of Minerals,Metallurgy and Materials》 (矿物冶金与材料学报（英文版）)

年 卷 期：2020年第27卷第10期

页      面：1398-1404页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：the NSF EPSCoR CIMM project under the award#OIA-1541079 and DoD support under the W911NF1910005 contract Computational simulations were supported by the Louisiana Optical Network Infrastructure(LONI)with the supercomputer allocation loni_mat_bio12 

主　　题：high-entropy alloy MoNbTaTiW mechanical properties thermodynamic properties density functional theory 

摘      要：Refractory high-entropy alloys(RHEAs)are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 *** this study,the mechanical properties of MoNbTaTiW RHEA are examined by applying calculations based on first-principles density functional theory(DFT)and using a large unit cell with 100 randomized *** phase calculation of MoNbTaTiW with CALPHAD method shows the existence of a stable body-centered cubic structure at a high temperature and a hexagonal closely packed phase at a low *** predicted phase,shear modulus,Young’s modulus,Poisson’s ratio,and hardness values are consistent with available experimental *** linear thermal expansion coefficient,vibrational entropy,and vibrational heat capacity of MoNbTaTiW RHEA are investigated in accordance with Debye-Grüneisen *** results may provide a basis for future research related to the application of RHEAs.