First principles investigation of binary intermetallics in Mg–Al–Ca–Sn alloy: Stability, electronic structures, elastic properties and thermodynamic properties

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Download Full-text

First-principles investigations on the electronic structures, polycrystalline elastic properties, ideal strengths and elastic anisotropy of U3Si2

The European Physical Journal Plus ◽

10.1140/epjp/s13360-021-01347-6 ◽

2021 ◽

Vol 136 (4) ◽

Author(s):

Kun Wang ◽

Yingjie Qiao ◽

Xiaohong Zhang ◽

Xiaodong Wang ◽

Yiming Zhang ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Elastic Anisotropy

Download Full-text

Elastic properties and electronic structures of MgCe intermetallic compounds from first-principles calculations

physica status solidi (b) ◽

10.1002/pssb.201046570 ◽

2011 ◽

pp. n/a-n/a

Author(s):

Fang Yang ◽

Ji-Wei Wang ◽

Jiang-Ling Ke ◽

Zheng-Gui Pan ◽

Bi-Yu Tang

Keyword(s):

Intermetallic Compounds ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations

Download Full-text

Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations

Journal of Magnesium and Alloys ◽

10.1016/j.jma.2015.03.003 ◽

2015 ◽

Vol 3 (2) ◽

pp. 127-133 ◽

Cited By ~ 12

Author(s):

J. Zhang ◽

C. Mao ◽

C.G. Long ◽

J. Chen ◽

K. Tang ◽

...

Keyword(s):

Elastic Properties ◽

Phase Stability ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations

Download Full-text

Effect of Alloying Elements on the Elastic Properties of γ-Ni and γ'-Ni3Al from First-principles Calculations

MRS Proceedings ◽

10.1557/proc-1224-ff05-31 ◽

2009 ◽

Vol 1224 ◽

Cited By ~ 8

Author(s):

Yunjiang Wang ◽

Chongyu Wang

Keyword(s):

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Elastic Moduli ◽

Lattice Misfit ◽

Alloying Elements ◽

First Principles Calculations ◽

Strengthening Mechanisms ◽

Two Phases ◽

Effect Of Alloying

AbstractThe effect of alloying elements Ta, Mo, W, Cr, Re, Ru, Co, and Ir on the elastic properties of both γ-Ni and γ′-Ni3Al is studied by first-principles method. Results for lattice properties, elastic moduli and the ductile/brittle behaviors are all presented. Our calculated values agree well with the existing experimental observations. Results show all the additions decrease the lattice misfit between and γ′ phases. Different alloying elements are found to have different effect on the elastic moduli of γ-Ni. Whereas all the alloying elements slightly increase the moduli of γ′-Ni3Al expect Co. Both of the two phases are becoming more brittle with alloying elements, but Co is excepted. The electronic structures of γ′ phase alloyed with different elements are provided as example to elucidate the different strengthening mechanisms.

Download Full-text

First-Principles Study on Elastic Properties and Electronic Structures of Ti-Based Binary and Ternary Shape Memory Alloys

Chinese Physics Letters ◽

10.1088/0256-307x/23/10/065 ◽

2006 ◽

Vol 23 (10) ◽

pp. 2863-2866 ◽

Cited By ~ 6

Author(s):

Tan Chang-Long ◽

Cai Wei ◽

Zhu Jing-Chuan

Keyword(s):

Shape Memory Alloys ◽

Shape Memory ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Study

Download Full-text

First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr

Journal of Materials Research ◽

10.1557/jmr.2010.0293 ◽

2010 ◽

Vol 25 (12) ◽

pp. 2317-2324 ◽

Cited By ~ 9

Author(s):

Hui-Yuan Wang ◽

Wen-Ping Si ◽

Shi-Long Li ◽

Nan Zhang ◽

Qi-Chuan Jiang

Keyword(s):

Density Functional Theory ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Elastic Moduli ◽

Site Occupancy ◽

Formation Enthalpy ◽

Functional Theory ◽

The Density Functional Theory

The formation enthalpy, electronic structures, and elastic moduli of the intermetallic compound Ti5Si3 with substitutions Zr, V, Nb, and Cr are investigated by using first-principles methods based on the density-functional theory. Our calculation shows that the site occupancy behaviors of alloying elements in Ti5Si3, determined by their atom radius, are consistent with the available experimental observations. Furthermore, using the Voigt–Reuss–Hill (VRH) approximation method, we obtained the bulk modulus B, shear modulus G, and the Young’s modulus E. Among these four substitutions, the V, Nb, and Cr substitutions can improve the ductility of Ti5Si3 effectively, while Zr substitution has little effect on the elastic properties of Ti5Si3. The elastic property variations of Ti5Si3 due to different substitutions are found to be correlated with the Me4d–Me4d antibonding and the strengthened Me4d–Si bonding in the solids.

Download Full-text