Calculation of solid-liquid interfacial free energy and its anisotropy in undercooled system

被引：0

作者：

Ling-Kang Wu ^{[1
]}

Qiu-Lin Li ^{[1
,2
]}

Mo Li ^{[3
,4
]}

Ben Xu ^{[1
]}

Wei Liu ^{[1
]}

Ping Zhao ^{[1
]}

Bing-Zhe Bai ^{[1
]}

机构：

[1] Key Laboratory of Advanced Materials of Ministry of Education, School of Materials Science and Engineering,Tsinghua University

[2] Graduate School at Shenzhen, Tsinghua University

[3] State Key Laboratory for Advanced Metals and Materials,University of Science and Technology Beijing

[4] School of Material Science and Engineering, Georgia Institute of Technology

来源：

Rare Metals | 2018年 / 37卷 / 07期

关键词：

Interfacial free energy; Critical nucleus method; Capillary fluctuation method; Undercooled system;

D O I：

暂无

中图分类号：

TB30 [工程材料一般性问题];

学科分类号：

摘要：

The solid-liquid interfacial free energy and its anisotropy are crucial quantities in determining the micros tructure and mechanical properties of materials.However, most researches mainly concerned the solidliquid coexistence at melting point. In this work, two methods, the critical nucleus method(CNM) and the capillary fluctuation method(CFM), were combined to get these quantities in undercooled system by molecular dynamics(MD) simulations. The melting point, Tolman length, interfacial free energy and its anisotropy were calculated, and good consistent results from these two methods are obtained. The results of interfacial free energy obtained by CNM and CFM are 103.79 and102.13 mJ·m-2, respectively, with the error <2%. Meanwhile, both of the methods provide the rank of interfacial free energy by γ100> γ120>γ110> γ112>γ111. The results of the present study are also in good agreement with experimental data and computational data in the literature.

引用

页码：543 / 553

页数：11

共 50 条

[21] Solid-liquid interfacial free energy out of equilibrium
Cheng, Bingqing
Tribello, Gareth A.
Ceriotti, Michele
PHYSICAL REVIEW B, 2015, 92 (18)
[22] Solid-liquid interfacial energy and its anisotropy measurement from double grain boundary grooves
Wang, Lilin
Lin, Xin
Wang, Meng
Huang, Weidong
SCRIPTA MATERIALIA, 2013, 69 (01) : 1 - 4
[23] Model for the Solid-Liquid Interfacial Free Energy at High Pressures
Sterbentz, Dane M.
Myint, Philip C.
Delplanque, Jean-Pierre
Hao, Yue
Brown, Justin L.
Stoltzfus, Brian S.
Belof, Jonathan L.
LANGMUIR, 2022, 38 (32) : 9892 - 9907
[24] Effect of high gravity on the solid-liquid interfacial free energy
Patuelli, C
Tognato, R
PROCESSING BY CENTRIFUGATION, 2001, : 361 - 366
[25] Morphological diversity in directionally-solidified microstructures with varying anisotropy of solid-liquid interfacial free energy
Kim, Geunwoo
Takaki, Tomohiro
Shibuta, Yasushi
Ko, Hyunseok
Ohno, Munekazu
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2024, 30 : 4044 - 4052
[26] Computing the solid-liquid interfacial free energy and anisotropy of the Al-Mg system using a MEAM potential with atomistic simulations
Dolce, Daniel
Swamy, Amrutdyuti
Hoyt, Jeffrey
Choudhury, Pabitra
COMPUTATIONAL MATERIALS SCIENCE, 2023, 217
[27] Solid-liquid interfacial energy at the nanoscale
Voitchovsky, Kislon
Kuna, Jeffrey K.
Stellacci, Francesco
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
[28] Solid-liquid interfacial energy of pyrene
Akbulut, S.
Ocak, Y.
Boyuk, U.
Erol, M.
Keslioglu, K.
Marasli, N.
JOURNAL OF APPLIED PHYSICS, 2006, 100 (12)
[29] Solid-liquid interfacial energy of camphene
Bayender, B
Marasli, N
Cadirli, E
Gündüz, M
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 1999, 270 (02): : 343 - 348
[30] Solid-liquid interfacial energy of neopentylglycol
Ocak, Y.
Akbulut, S.
Keslioglu, K.
Marasli, N.
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2008, 320 (02) : 555 - 562

← 1 2 3 4 5 →