Vitrification and nanocrystallization of pure liquid Ni studied using molecular-dynamics simulation

被引：16

作者：

Louzguine-Luzgin, D. V. ^{[1
,2
]}

Miyama, M. ^{[3
]}

Nishio, K. ^{[1
,4
]}

Tsarkov, A. A. ^{[5
]}

Greer, A. L. ^{[2
,6
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, MathAM OIL, Sendai, Miyagi 9808577, Japan

[2] Tohoku Univ, WPI Adv Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan

[3] Tohoku Univ, Grad Sch Informat Sci, Dept Appl Informat Sci, Sendai, Miyagi 9808579, Japan

[4] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMAT, Cent 2,Umezonol 1-1-1, Tsukuba, Ibaraki 3058568, Japan

[5] Natl Univ Sci & Technol MISiS, Moscow 119049, Russia

[6] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB3 0FS, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2019年 / 151卷 / 12期

基金：

欧洲研究理事会;

关键词：

BULK METALLIC-GLASS; COMPUTER-SIMULATION; STRUCTURAL-CHANGES; TRANSITION; NUCLEATION; CRYSTALLIZATION; ALLOY; SOLIDIFICATION; BARRIERS; KINETICS;

D O I：

10.1063/1.5119307

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structural variation, vitrification, and crystallization processes in liquid nickel are simulated on continuous cooling and isothermal holding using a classical molecular-dynamics computer simulation procedure with an embedded-atom method potential at constant pressure. Structural changes are monitored with direct structure observation in the simulation cells, as well as by pair distribution and radial distribution functions created using the atomic coordinates. A cluster analysis is also performed. The crystallization kinetics is analyzed under isothermal conditions by monitoring density and energy variation as a function of time. As a result, a time-temperature-transformation diagram can be constructed over a wide temperature range.

引用

页数：9

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