First-principles calculations of phase stability in magnesium based alloy

Satoshi Iikubo

doi:10.2464/jilm.69.447

First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

Computational Materials Science ◽

10.1016/j.commatsci.2012.10.005 ◽

2013 ◽

Vol 68 ◽

pp. 361-366 ◽

Cited By ~ 9

Author(s):

M. Moussa ◽

M. Djermouni ◽

S. Kacimi ◽

M. Azzouz ◽

A. Dahani ◽

...

Keyword(s):

Electronic Properties ◽

Phase Stability ◽

First Principles ◽

Magnetic Phase ◽

First Principles Calculations

Download Full-text

First-principles calculations of lithium ordering and phase stability onLixNiO2

Physical Review B ◽

10.1103/physrevb.66.064112 ◽

2002 ◽

Vol 66 (6) ◽

Cited By ~ 86

Author(s):

M. E. Arroyo y de Dompablo ◽

A. Van der Ven ◽

G. Ceder

Keyword(s):

Phase Stability ◽

First Principles ◽

First Principles Calculations

Download Full-text

Phase stability and electronic structures of YbAl3−xMx (M=Mg, Cu, Zn, In and Sn) studied by first-principles calculations

Intermetallics ◽

10.1016/j.intermet.2009.04.008 ◽

2009 ◽

Vol 17 (12) ◽

pp. 995-999 ◽

Cited By ~ 13

Author(s):

Jian Zhou ◽

Zhimei Sun ◽

Xuan Cheng ◽

Ying Zhang

Keyword(s):

Phase Stability ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations

Download Full-text

The phase stability and mechanical properties of Nb–C system: Using first-principles calculations and nano-indentation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.01.200 ◽

2013 ◽

Vol 561 ◽

pp. 220-227 ◽

Cited By ~ 37

Author(s):

Lailei Wu ◽

Yachun Wang ◽

Zhigang Yan ◽

Jingwu Zhang ◽

Furen Xiao ◽

...

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations ◽

Nano Indentation

Download Full-text

First principles calculations on the effect of interstitial oxygen on phase stability and β–α″ martensitic transformation in Ti–Nb alloys

Journal of Materials Science ◽

10.1007/s10853-018-2381-6 ◽

2018 ◽

Vol 53 (16) ◽

pp. 11473-11487 ◽

Cited By ~ 7

Author(s):

R. Salloom ◽

D. Reith ◽

R. Banerjee ◽

S. G. Srinivasan

Keyword(s):

Martensitic Transformation ◽

Phase Stability ◽

First Principles ◽

Interstitial Oxygen ◽

First Principles Calculations

Download Full-text

Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

Applied Sciences ◽

10.3390/app9050964 ◽

2019 ◽

Vol 9 (5) ◽

pp. 964 ◽

Cited By ~ 4

Author(s):

Haopeng Zhang ◽

Wenbin Liu ◽

Tingting Lin ◽

Wenhong Wang ◽

Guodong Liu

Keyword(s):

Magnetic Properties ◽

Structural Stability ◽

Phase Stability ◽

First Principles ◽

Magnetic Moments ◽

Heusler Alloys ◽

Atomic Radius ◽

Tetragonal Distortion ◽

Stable Phase ◽

First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

Download Full-text

Exploring phase stability, electronic and mechanical properties of Ce–Pb intermetallic compounds using first-principles calculations

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2016.02.047 ◽

2016 ◽

Vol 237 ◽

pp. 385-393 ◽

Cited By ~ 2

Author(s):

Xiaoma Tao ◽

Ziru Wang ◽

Chunxiang Lan ◽

Guanglong Xu ◽

Yifang Ouyang ◽

...

Keyword(s):

Mechanical Properties ◽

Intermetallic Compounds ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations

Download Full-text

[P116] Alloying-related trends of early transition metals on the phase stability and mechanical properties of TiN system from first-principles calculations

Calphad ◽

10.1016/j.calphad.2015.01.203 ◽

2015 ◽

Vol 51 ◽

pp. 410

Author(s):

Pengfei Ou ◽

Jiong Wang ◽

Shunli Shang ◽

Yong Du

Keyword(s):

Mechanical Properties ◽

Transition Metals ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations ◽

Early Transition

Download Full-text

Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations

Applied Physics Letters ◽

10.1063/1.2988270 ◽

2008 ◽

Vol 93 (12) ◽

pp. 121902 ◽

Cited By ~ 51

Author(s):

Qing-Miao Hu ◽

Shu-Jun Li ◽

Yu-Lin Hao ◽

Rui Yang ◽

Börje Johansson ◽

...

Keyword(s):

Elastic Modulus ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations ◽

Ti Alloys

Download Full-text

The Role of Phase Stability in Ductile, Ordered B2 Intermetallics

MRS Proceedings ◽

10.1557/proc-980-0980-ii06-10 ◽

2006 ◽

Vol 980 ◽

Cited By ~ 5

Author(s):

James R. Morris ◽

Yiying Ye ◽

Maja Krcmar ◽

Chong Long Fu

Keyword(s):

Phase Stability ◽

First Principles ◽

Tensile Ductility ◽

Stacking Faults ◽

Low Energy ◽

First Principles Calculations ◽

Phase Competition ◽

Transformation Pathway ◽

Shape Memory Materials

AbstractWe discuss the underlying atomistic mechanism for experimentally observed large tensile ductility in various strongly ordered B2 intermetallic compounds. First-principles calculations demonstrate that all of the compounds exhibit little energy differences between the B2, B27 and B33 phases. These calculations relate observations of ductility in YAg, YCu and ZrCo to shape-memory materials including NiTi. One transformation pathway between the B2 and B33 phases establishes a connection between this phase competition, and stacking faults on the {011}B2 plane. The low energy of such a stacking fault will lead to splitting of the b=<100> dislocations into b/2 partials, observed in ZrCo, TiCo, and in the B19' phase of NiTi. Calculations demonstrate that this pathway is competitive with the traditional pathway for NiTi.

Download Full-text