CAJ | 학술논문

利用LAMMPS建立8×8×8原子箱，采取EAM模拟大量铁原子体系。先对体系升温，让体系充分均匀，然后对体系进行不同冷却速度下的降温。经过分子动力学模拟得到能量温度曲线、径向分布函数（RDF）和体系结构。结果表明：冷却速度低于1.8×1010 K/s时，结晶相变点和熔点基本重合；冷却速度超过1012 K/s时，生成物为非晶；铁熔体的过冷度可达到700 K；冷却速度在1011 K/s附近时，能够生成体心立方的Fe单晶。
이용LAMMPS건립8×8×8원자상，채취EAM모의대량철원자체계。선대체계승온，양체계충분균균，연후대체계진행불동냉각속도하적강온。경과분자동역학모의득도능량온도곡선、경향분포함수（RDF）화체계결구。결과표명：냉각속도저우1.8×1010 K/s시，결정상변점화용점기본중합；냉각속도초과1012 K/s시，생성물위비정；철용체적과랭도가체도700 K；냉각속도재1011 K/s부근시，능구생성체심립방적Fe단정。
Establishes 8×8×8 atomic box with LAMMPS,adopts EAM(embedded atom model) potential,to simulate large number iron atoms system. At first,heats up the system,then cool down the system under different cooling rate. Through molecular dynamics simulation,obtains energy-tem?perature curve,radial distribution function(RDF)and architecture. The results show that the crystal?lization temperature point is basically in coincident with the melting point when the cooling rate is lower than 1.8×1010 K/s;the product is amorphous when the cooling rate is higher than 1012 K/s;the degree of supercooling can reach 700 K;Fe single crystal can be prepared at cooling rate around 1011 K/s.