Local structural evolution of Fe₅₄C₁₈Cr₁₆Mo₁₂ bulk metallic glass during tensile deformation and a temperature elevation process: a molecular dynamics study

Abstract

Mechanical and thermal properties of Fe54C18Cr16Mo12 bulk metallic glasses (BMGs) were investigated by molecular dynamics simulation with the 2NN MEAM potential. Local strain distribution results show a shear band develops homogeneously with the tensile fracture angle.

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

“…We computed the g(r) for Fe-Fe, Fe-Cr, Fe-Si, and Fe-Mo binary pairs for our MEAM potential and those reported in the literature [ 77 , 120 , 121 , 122 ]. Figure 2 compares g(r) for Fe-Cr, FeSi, and FeMo pairs at 1 atm pressure at 3100 K for different studies in the literature that were used to parameterize MEAM.…”

“…In a recent study [ 77 ], the MEAM approach was used to simulate the unary and binary interactions of Fe-C-Cr-Mo, as listed in Table 1 . Our own simulations using this potential accurately reproduced the properties of the Mo unary system.…”

“…These potentials were subsequently expanded and modified to include electronic density, leading to many-body interatomic potential models considered to be the state of the art for atomistic simulations. The MEAM potential, which incorporates angular dependence and a 2NN formulism for metallic alloys, has been developed and can predict the phase stability of diverse alloys, including high-entropy alloys with numerous constituent elements during irradiation [ 76 , 77 ]. Despite these advances, developing MEAM potentials for ternary and quaternary multicomponent metallic liquids is particularly difficult.…”

“…Most atomic-scale simulations of multicomponent alloys focus on unary and binary constituents [ 78 ]. Few other studies have been conducted on the development of MEAM potentials beyond ternary alloys [ 77 , 79 , 80 , 81 , 82 ] and compute the structural and elastic properties in Fe-Cr-Si alloys and their intermetallic unary, binary, and ternary alloys [ 83 ]. However, we are unaware of any MEAM potential for the quaternary alloy Fe-Cr-Si-Mo that is considered in the present study.…”

Moleküler Dinamik Benzetim Yöntemi ile Isıtma İşlemi Sırasında Platin Metalinin Yapısal Gelişimi ve Erime Noktası Üzerine Atomlar-arası Potansiyel Etkisinin Araştırılması

“…Bahsi geçen bağlı çiftlerin şematik gösterimi Şekil 7'de verilmiştir. Popüler bazı bağlı atom çiftlerinin şematik gösterimi[47].Beş farklı potansiyel kullanılarak elde edilen verilerin HA yöntemi ile analizleri sonucunda, sistemde en yaygın halde bulunan 1421, 1422, 1661, 1441, 1551, 1541, 1431, 1311 ve 1321 bağlı çiftlerinin sıcaklığa bağlı değişimleri Şekil 8'de sunulmuştur. Ayrıca bu şekil sistemin katı fazdan sıvı faza geçiş esnasındaki sıcaklığa bağlı mikro yapı değişikliklerini de temsil etmektedir.…”