Influence of stresses on structure and properties of Ti and Zr- based alloys from first-principles simulations

International Scientific Conference of Young Scientists: Advanced Materials in Construction and Engineering

材料科学;土木建筑工程;工业技术

Barannikova, S.A.^1,2,3 ; Zharmukhambetova, A.M.^2 ; Nikonov, A. Yu^1 ; Dmitriev, A.V.^1 ; Ponomareva, A.V.^4 ; Abrikosov, I.A.^5

Institute of Strength Physics and Materials Science SB RAS, Tomsk

634021, Russia^1

National Research Tomsk State University, Tomsk

634050, Russia^2

Tomsk State University of Architecture and Building, Tomsk

634003, Russia^3

National University of Science and Technology MISIS, Moscow

119049, Russia^4

Department of Physics, Chemistry and Biology (IFM), Linköpings University, Linköping

581 83, Sweden^5

关键词: Ab initio calculations;    Ambient conditions;    Body-centered cubic;    Concentration dependence;    Extreme conditions;    First-principles simulations;    Linear behavior;    Structure and properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/71/1/012078/pdf
DOI  :  10.1088/1757-899X/71/1/012078

来源: IOP

【 摘 要 】

Computer simulations in the framework of the Density Functional Theory have become an established tool for computer simulations of materials properties. In most cases, however, information is obtained at ambient conditions, preventing design of materials for applications at extreme conditions. In this work we employ ab initio calculations to investigate the influence of stresses on structure and stability of Ti-Mo and Zr-Nb alloys, an important class of construction materials. Calculations reproduce known phase stability trends in these systems, and we resolve the controversy regarding the stability of body-centered cubic solid solution in Mo-rich Ti-Mo alloys against the isostructural decomposition. Calculated results are explained in terms of the electronic structure effects, as well as in terms of physically transparent thermodynamic arguments that relate phase stability to deviations of concentration dependence of atomic volume from the linear behavior.