Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations

Fuyang Tian, L. Varga, Levente Vitos

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We use the Hume-Rothery rules and ab initio mixing enthalpies to design novel high entropy alloys composed of late 3d metal (Mn, Fe, Co, Ni, Cu) and CrMoW. Results predict that CrMoW, CrMoWMn, CrMoWCo and CrMoWNi adopt single body-centered cubic (bcc) crystal structure. The ab initio calculations of elastic moduli and ideal strengths indicate that the bcc phase is more stable thermodynamically than the face-centered cubic (fcc) crystal structure for CrMoW, CrMoWMn, CrMoWNi HEAs, but the late 3d elements decreases the mechanical stability of the bcc phase. In particular Ni addition increases the intrinsic ductility and decreases the intrinsic strength of CrMoW alloy.

Original languageEnglish
Pages (from-to)9-16
Number of pages8
JournalIntermetallics
Volume83
DOIs
Publication statusPublished - Apr 1 2017

Fingerprint

Entropy
Crystal structure
Mechanical stability
Ductility
Enthalpy
Elastic moduli
Metals

Keywords

  • Ab initio
  • Coherent potential approximation
  • Elastic moduli
  • High-entropy alloys
  • Hume-Rothery rule
  • Ideal strength

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations. / Tian, Fuyang; Varga, L.; Vitos, Levente.

In: Intermetallics, Vol. 83, 01.04.2017, p. 9-16.

Research output: Contribution to journalArticle

@article{7a96212da3194ac69200da52bc305bf7,
title = "Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations",
abstract = "We use the Hume-Rothery rules and ab initio mixing enthalpies to design novel high entropy alloys composed of late 3d metal (Mn, Fe, Co, Ni, Cu) and CrMoW. Results predict that CrMoW, CrMoWMn, CrMoWCo and CrMoWNi adopt single body-centered cubic (bcc) crystal structure. The ab initio calculations of elastic moduli and ideal strengths indicate that the bcc phase is more stable thermodynamically than the face-centered cubic (fcc) crystal structure for CrMoW, CrMoWMn, CrMoWNi HEAs, but the late 3d elements decreases the mechanical stability of the bcc phase. In particular Ni addition increases the intrinsic ductility and decreases the intrinsic strength of CrMoW alloy.",
keywords = "Ab initio, Coherent potential approximation, Elastic moduli, High-entropy alloys, Hume-Rothery rule, Ideal strength",
author = "Fuyang Tian and L. Varga and Levente Vitos",
year = "2017",
month = "4",
day = "1",
doi = "10.1016/j.intermet.2016.12.007",
language = "English",
volume = "83",
pages = "9--16",
journal = "Intermetallics",
issn = "0966-9795",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations

AU - Tian, Fuyang

AU - Varga, L.

AU - Vitos, Levente

PY - 2017/4/1

Y1 - 2017/4/1

N2 - We use the Hume-Rothery rules and ab initio mixing enthalpies to design novel high entropy alloys composed of late 3d metal (Mn, Fe, Co, Ni, Cu) and CrMoW. Results predict that CrMoW, CrMoWMn, CrMoWCo and CrMoWNi adopt single body-centered cubic (bcc) crystal structure. The ab initio calculations of elastic moduli and ideal strengths indicate that the bcc phase is more stable thermodynamically than the face-centered cubic (fcc) crystal structure for CrMoW, CrMoWMn, CrMoWNi HEAs, but the late 3d elements decreases the mechanical stability of the bcc phase. In particular Ni addition increases the intrinsic ductility and decreases the intrinsic strength of CrMoW alloy.

AB - We use the Hume-Rothery rules and ab initio mixing enthalpies to design novel high entropy alloys composed of late 3d metal (Mn, Fe, Co, Ni, Cu) and CrMoW. Results predict that CrMoW, CrMoWMn, CrMoWCo and CrMoWNi adopt single body-centered cubic (bcc) crystal structure. The ab initio calculations of elastic moduli and ideal strengths indicate that the bcc phase is more stable thermodynamically than the face-centered cubic (fcc) crystal structure for CrMoW, CrMoWMn, CrMoWNi HEAs, but the late 3d elements decreases the mechanical stability of the bcc phase. In particular Ni addition increases the intrinsic ductility and decreases the intrinsic strength of CrMoW alloy.

KW - Ab initio

KW - Coherent potential approximation

KW - Elastic moduli

KW - High-entropy alloys

KW - Hume-Rothery rule

KW - Ideal strength

UR - http://www.scopus.com/inward/record.url?scp=85004187428&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85004187428&partnerID=8YFLogxK

U2 - 10.1016/j.intermet.2016.12.007

DO - 10.1016/j.intermet.2016.12.007

M3 - Article

VL - 83

SP - 9

EP - 16

JO - Intermetallics

JF - Intermetallics

SN - 0966-9795

ER -