🌟 Metal Marvels: Predicting Crystal Structures with Amber Lim: Episode 214 of Under the Microscope 🔬

 What to Expect:

In this episode, Amber Lim discusses her innovative research on predicting the crystal structures of intermetallic compounds. Amber shares her journey from studying chemistry in Texas to conducting computational research at the University of Wisconsin-Madison, and her work on understanding the principles that govern the formation of crystal structures.

About the Guest:

🌟 Key Takeaways from This Episode:

• Crystal Structure Prediction: Amber’s research focuses on predicting the crystal structures of intermetallic compounds.
• Career Journey: From studying chemistry in Texas to conducting computational research in Wisconsin.
• Favorite Experiment: Using computational methods to predict the properties and behavior of new materials.

🔬 In This Episode, We Cover:

Amber’s Research :

Amber’s research focuses on predicting the crystal structures of intermetallic compounds using computational methods. By understanding the principles that govern the formation of these structures, she aims to design new materials with unique properties for various applications, including electronics and catalysis.

Amber’s Career Journey :

Amber’s academic journey began with a Bachelor’s in Chemistry in Texas. She pursued her passion for computational chemistry, leading her to her current role as a PhD researcher at the University of Wisconsin-Madison, where she focuses on predicting crystal structures of intermetallic compounds.

Amber’s Favourite Research Experiment:

Amber’s favorite experiment involves using computational methods to predict the properties and behavior of new materials. Her work on iridium indium 3, which successfully predicted phase transition temperatures close to experimental values, highlights the potential of computational chemistry in designing new materials.

Life as a Scientist- Beyond the Lab:

Amber values the collaborative nature of scientific research and enjoys engaging with the global scientific community. She is passionate about teaching and mentoring the next generation of scientists and is also involved in science communication through comics.

Amber’s 3 Wishes

1. Increased funding for research: Amber wishes for more financial support to advance innovative research projects.
2. Greater collaboration between researchers: She advocates for stronger partnerships to enhance knowledge sharing and collaborative efforts in research.
3. Improved public understanding of scientific research: Amber emphasizes the importance of public awareness and support for scientific advancements.

Amber’s Time on @RealSci_Nano :

Amber will be taking over the RealSci_Nano Twitter account to share her research on predicting crystal structures and computational chemistry. Followers can expect to learn about the innovative techniques and materials her work focuses on, as well as her science communication efforts through comics.

Transcript

[00:00:00] Hi, everyone. My name is Pranavati. I’m your host of Under the Microscope. And today we have with us Amber Lim, who is a PhD researcher at the University of Wisconsin, Madison. And Amber is going to talk to us about Crystals about comics, about calculations, computational work, all of her research, and, and, and this is the last episode of season five of Under the Microscope.

So if you haven’t subscribed or followed the podcast already, what the hell are you doing? Go ahead and do that. It is absolutely for free, be it on Spotify, Apple podcast, YouTube, Amazon music, wherever you’re listening or watching, make sure you subscribe, make sure you follow. Let’s welcome. Amber. Hi, Amber.

Lovely to have you here. How are you? I’m doing great. Thank you, Pranati. I’m so happy to be here and I’m really honored that you invited me on here. Oh, we’re really happy to have you and your research sounds super interesting, so I want to know everything about it. But could you, as a starter, could you explain your research to us in super simple words?

Because crystals comics, calculations, chemistry. It can mean a lot of things. So what, what, tell us everything. Yeah. Uh, so I am a computational chemist and I do a lot of [00:01:00] calculations. On, uh, these crystal structures. And so these calculations are really to find out things about, uh, the properties, like where are the electrons in the crystals and, uh, what makes this crystal, uh, form versus another crystal structure that could possibly form.

So, uh, specifically I study intermetallic crystals, and these are super interesting because, uh, crystals. These crystals are made solely of metal elements, and what’s really cool about metals is that they’re so diverse like more than half the periodic table is made of metal elements. And so these metals can have a lot of different electronics, um, a lot of different sizes, and a lot of different ways that they react with each other.

And because we have such a diversity of metals, um, these intermetallic crystals, when you mix them together, they can have really, really complicated structures. So my research is to understand why these different complex structures form. Uh, what are the principles behind it? And once we understand [00:02:00] those principles, we can start thinking about theories to create more interesting structures.

And perhaps structures that have, uh, properties that other people might use in the future. Uh huh. Okay. So, okay, okay, okay. So, what size are we talking about here when you say metal, uh, crystal structure? What, what size are we talking about to begin with? Oh, yeah. When we talk about crystal structures, we’re talking about, like, all the way down to the atomic scale.

So, um, with things that are even less than nanometers, we’re talking about length scales of angstroms. Okay. Oh, okay. So atom size. So literally atoms at the edges or the corners rather than edges at the corners of the crystal structures. Okay. Okay. And I remember from my material science and metallurgy days, there are different types of crystal structures.

So there is the BCC, HCP, cylindrical and all of that. So. Which crystal structure? Are these the same ones that you’re referring to? And which ones do you have like an expertise? Like you are the BCC go to expert or something like that? Oh, yeah. So [00:03:00] yes, definitely. In the field of intermetallics, we see a lot of those crystal structures that you are familiar with from your introductory like material science or solid state courses.

So BCC FCC, I specifically focus on main group. And transition metal intermetallic, so you see that D block straight in the middle and then those kind of metals and metalloids at the bottom of the P block in the periodic table. So that’s my focus personally, um, but there’s other, uh, research going on, uh, with my coworkers where they talk about like rare earths and all sorts of other crazy, uh, metallic compounds.

Okay, so all kinds of different crystal structures with all different combinations with the metals in the D block and the, at the bottom of the P block. Which are the metals, again remind us in the D block, which metals are sitting in the D block because I don’t have a periodic table. Well, luckily for [00:04:00] you, I have a periodic table right in front of me.

So the D blocks say things like this. Iron or even gold and silver. Uh, you have some ones that maybe you haven’t heard of before, maybe like hafnium or osmium. Um, and specifically some metals that I’ve personally worked with are scandium, um, and iridium. And then for metals in the E block, I’ve worked with aluminum, gallium, indium, and tin, uh, for me personally.

Yes. And then the structures that you work on, these are not like pure gold or pure silver. These are like combinations. So give me some examples of the different kinds of, not elements. What is it called? Not molecules. Alloys. What, what, what, alloys, right? Yeah, so we, we call them, they could be alloys if they’re like a mixture of metals and not necessarily have a specific like place in what we use, we call a unit [00:05:00] cell, which is like a 3D wallpaper of atoms.

It’s a repeating unit. Um, so alloys don’t necessarily have a like fixed position in that unit. So we call our structures intermetallics, uh, and specifically intermetallic crystals because they have fixed places where those atoms are going to be. Um, so things that I’ve worked on, I’ve worked on, um, scandium aluminum three, um, and actually a couple of the rarer.

So, uh, dysprosium aluminum three, um, and then also, uh, one of my projects is Which I’ll probably talk about later. I’ve worked on, uh, Iridium Indium 3. Okay. And now I have a, i a, I have so many questions for you after this one. I promise I will stop unless I a question based on your answer. So you mentioned you work with the transition metals, right?

Mm-Hmm. . Why transition metals? Why don’t you work with, I don’t know, grene or sorry, carbon. I mean, you’re doing computational work, right? So for you, [00:06:00] it should not be a problem too. It should be relatively easy to also work with helium and gases. Uh, so why do you work with only the D block? Why do you not want to work with the C block and the A block and the.

other blocks. You know, that’s a very, uh, interesting question. Uh, in our group, we actually totally, we want to avoid any sort of elements that are organic. And this is because, uh, metal bonding and these kinds of structures is, just so complex. There’s a, uh, there’s a three types of bondings, like the van Arkel’s triangle, you may have heard of it.

So, uh, it’s where electrons can be shared, uh, in covalent bonds, or they can be transferred in ionic bonds. But then there’s also delocalization where the electrons are kind of like everywhere in the system, and that’s metallic bonding. And intermetallics are very interesting because, like, there’s all sorts of these three types of bonds between those atoms, and it makes it really complex to understand what’s going on in the system.

And [00:07:00] so we try to avoid the organic compounds because they tend to have, uh, mostly like covalent bonding, things that we can like expect, uh, but we’re interested in things that we don’t know about and we have yet to understand. Aha. Okay. So metallic bonds, that is your kind of area of one of the areas of expertise.

Okay. Metallic bonds. Okay. That is super interesting because I’ve worked with graphene and carbon nanotubes and all of that jazz. And there we have the Van der Waals forces. The, the, the approach is completely like different. And of course, between the carbon atoms, it is the covalent bond. Um, uh, that’s really interesting.

I never thought about it, but that is super interesting. And as promised, I’m going to stop asking my questions regarding your research or your current research right now. So tell me, how did, how did this happen? So I’m pretty sure a four or five year old Amber. was probably not even aware that there [00:08:00] is something called as metallic bones that she can do.

Oh yeah. Uh, so how did this happen? How did you end up being a PhD researcher now at the University of Wisconsin Madison? Tell me. Right. So I, uh, kind of had a little bit of a roundabout past. So I originally wanted to be a high school chemistry teacher. And in fact, I’ve taught high school kind of as part of my minor, um, when I was in my undergraduate studies.

But then I remember that I had done some research actually in high school. Uh, and this was part of the Welch program. Uh, it’s like Texas program because I’m from Texas. Um, and they send high schoolers into university labs to do like a research program. And so I was at UT Austin under the mentorship of Professor Lauren Webb and Dr.

Annette Rygoza. And that was my first taste of academic research. And I was in the lab like, Trying to bind these peptides to a surface and like one step reaction, [00:09:00] and I didn’t exactly know what was going on, but it was like very interesting. So I was like, you know, let me try this again in college. And so there I, uh, went to, that’s where I started, um, my work in intermetallics.

Uh, I was working in professor Jacoa Burgotch’s lab with, uh, Anton Olenek. Aria, uh, Mansuri Tirani, and now both of those mentors are professors, and I’m synthesizing crystals. So taking metal powders and then mixing them together and arc melting them, which is kind of like shooting a beam of lightning at those metal powders just to like instantly melt them together.

And, or I could do flux synthesis where I take these metals and So that some of those metals are, um, actually, uh, liquified and then you slowly cool it down so those crystals have a chance to grow. Doing synthesis was really fun, but I did, uh, have my samples blow up a couple of times. So Jacoba, who was the pi?

Uh, he was. Hey, why don’t you try some [00:10:00] computations? And turns out, uh, I really like doing computations. I like working with computers. And from then, since I’ve only been a computational chemist and like sat down, ran computations and, you know, look at my coworkers, pretty crystals and compliment them on it.

Okay. Okay. That is quite interesting. So those outreach programs to get high school students or graduate students into the labs, they actually do pay off, at least in your case, it did pay off and also finding your way. Uh, cause this is a question I always like, I’m always wondering because I used to be an experimental, uh, material on nanoscientists.

So for me, it’s sitting in front of the computer. It’s not for me. I can’t imagine doing that. I need to go in the lab. I need to produce samples. I need to do the measurements, like tweaking and all of that, but it’s good to [00:11:00] know you already answered my question about, uh, you tried and there were some.

Incidences. Uh, let’s call them that, uh, not explosions. Haters will call them explosions. Uh, but that’s, that’s quite interesting. So do you miss the times when the samples actually did not explode in the lab? Do you miss that part? I, I do. So I do miss like result in getting the pretty crystals. Like I still like save, I have those photos saved of like my crystals.

Like I have like my phone camera up on the Trying to take these really nice pictures, but then I also look back and I did not like programming the furnace, I did not like, you know, spending many minutes like weighing out the powders, um, and so even though I have some nostalgic memories about doing experiments, like, and maybe one day I would love to go back and do some experiments, I still think my heart is more with computational chemistry.

Okay, is that what [00:12:00] you are telling me? Or is this something that you’re telling yourself that let’s not explore any more samples? Let’s just let’s just be happy with. I’m kidding. I’m kidding. Of course. That’s, that’s, that’s interesting. That’s fascinating. Yeah, it’s also fun, right? Because you do the computation, you are predicting the future, so to say, Yeah.

Or predicting a version of the future. Let’s put it that way. And then your colleagues or your collaborators are going and doing the actual, the, uh, actual work of, uh, tweaking. They’re realizing my dream. Exactly. They’re realizing your dream and you still get to take a picture of that dream through the microscope lens with your phone.

So it works. It goes hand in hand. That is great. Um, that is, that is. Great. Okay, so, uh, because this is something that I also always wonder because again, I’m I’m I used to be an experimental scientist. So for me, always fascinating, nating to know, um, If you have a research project that you are super proud of, um, it can also be [00:13:00] one of those exploding ones.

It’s maybe, I don’t know, or sorry, uh, those incidences, sorry. Uh, but do you have a research project that is super close to your heart or something that you’re super proud of or fun or a quirky one for whatever reasons? And I know this is a difficult question, right? So. Could you pick that one research project that you’re proud of and explain it to us in the section we call In Other Words?

Yeah, so one of my research projects, so this is actually the last paper I published. Um, so this is, uh, this is a completely theoretical way and, um, but one thing I’m proud of is that, uh, through these calculations, able to predict something that was very close to experiment, which is not always something that happens.

Like, you know, a lot of theorists, you can predict anything, you can calculate anything, but does it actually reflect the real world is another question. So this project was about the polymorphs of, um, iridium indium 3. So that’s one iridium atom and then three indium atoms, um, And so there are two polymorphs which means there’s two different like crystal structures that could form it and this kind of crystal structure could form in another one.

And it turns out that these two structures are dependent on temperature. So you have a high temperature [00:14:00] crystal structure and a low temperature one. And what was really interesting is that the high temperature crystal structure had a lot of these like empty spaces in the arrangement of the atoms, and turns out these empty spaces are really important because it allows some of these atoms to vibrate into those empty spaces.

And so vibration adds a degree of entropy or kind of like this freedom of movement and entropy is tied to temperature. So like this was very interesting and we used one of our methods which was the DFT chemical pressure method which is a little bit complex but This was a relatively inexpensive calculation.

And then so this was hinting at all right, there may be vibrations here so let’s actually confirm it so I did some more calculations, and indeed, like the lowest energy vibrations. corresponded to that motion of those atoms going into those void [00:15:00] spaces. So those void spaces were really important. And then so using calculations with, uh, what we call those phonon calculations, uh, we were able to predict that that phase transition temperature between the low Uh, temperature phase and the high temperature phase was about 400 degrees, which is really close to the experimental value of 350, uh, degrees Celsius.

And like, that may not sound like, that may not sound too close, but like, you have to remember these are metals and these phase transition temperatures can happen at thousands of degrees Celsius. So that was really close. And this was like the most basic of calculations. And so Being able to do something that was like really fundamental and predict something that was grounded in experimental work was really amazing for me.

This is the dream, right? You have the, uh, whatever you predict, theoretically, what you expect to happen. And then it actually happens when you do the experiment. Um, it’s, [00:16:00] it’s just, that is, that is the dream. If only all the theories were, you know, Proven, uh, confirmed through experiments, uh, the world will be, the scientist world will be happier.

I think the scientific community would be so much happier if that was happening. But that is, that is really cool. Please tell me this paper is published. It is published. It came out this year. Excellent. Congratulations. And you’re going to talk about this project, this paper and this project when you’re taking over the Real Scientist Nano Twitter account.

Of course. Yes. Okay. Excellent. Excellent. So, um, Amber, it’s clear to me, it’s very, very clear to me that you love the research aspect of being a scientist and your research, uh, by research, what you mean is completely different than what I mean as an experimental scientist. But it’s clear that, uh, the research aspect of being a scientist is really, really exciting for you.

But in addition to that, there are different aspects of being a scientist, right? So what else do you [00:17:00] like about being a scientist? Honestly, uh, I think my favorite part about being a scientist is just all the people I get to meet and work with. Um, like, You, you know, it’s a very, very, uh, big stereotype that scientists are like cold, logical people, but that cannot be further away from the truth.

Uh, you’ll find that scientists are so diverse, um, like not only in just like their background and where they come from, but like a lot of scientists are actually really, really creative. Um, for example, in our department, we have, um, a A group of people who created the zine and the purpose of the zine is just to showcase all the creative things that people do in the department.

So, uh, people will submit, uh, their poetry or their art or even things that they’ve like knitted or crocheted. Personally, like, I like to draw comics and I like to paint. Um, and so I’ve submitted that. Outside of that, I mean, you see like, People who, like, they do pottery in their spare time, or they like to go stargazing, or, uh, like me, uh, I like to play D& D with a bunch of scientists.

And [00:18:00] so you have nerds on all sorts of different levels, and people who are just creative, and they’re just super compassionate people. Uh, so I’m, the best part about being a scientist for me is just seeing all the other people who love science, but are also their own person. Right, right. Yeah. Scientists are humans at the end of the day, and they’re not, uh, they’re super fun.

Some of the most fun people I know are scientists. And it might be because of the bias, because I used to be a scientist, but it is actually true that scientists are a lot of fun. And it’s just, They’re more than the lab coats they wear and the safety goggles they, uh, they have to wear, and the gloves.

They’re more than, they’re so much more than that. And they’re normal people, they go stargazing, they play D& D, and they make comics. Tell me more about the comics, young lady. What kind of comics are we talking about here? Like, anime, ducktales, like what? So, uh, [00:19:00] personally, like, I, I love anime. I’ve been into it for, like, since childhood.

So I like to draw, like, anime comics and that I keep a little bit separate from, uh, my, like, professional presence, but that’s like a hobby I like to do. But, um, using those skills, like, I’ve been thinking about, like, hey, what is a good way to communicate my science? So I actually have written a couple of, like, science related comics, which are available on my group’s website or Twitter.

You can take a look at that. I’ll definitely link it when I talk, uh, take over Twitter. It’s been really fun because, like, you know, when comics are very visual and I think most people are also very visual, uh, and it’s really an interesting problem to tackle, like, how do you break down such a complex topic into a way where people can read it and get a general idea of What’s going on, especially for, you know, like PhD work or research that is like, uh, on the cutting edge and still coming out.

So it’s been really fun to, like, draw comics and think of, like, Oh, what kind of comic should I draw [00:20:00] next so that people can learn about my science and science in general. Aha, okay. I cannot wait to take a look at your comics and learning, like, even the science communication. I thought you do it for, as a hobby, as like a fun thing.

I did not know you use comics as a, as a, as a channel for science communication as well. That is really, really, really, really cool. So, um, Amber, it sounds to me, I mean, your current workplace also sounds super amazing with, uh, showcasing the different, uh, sides of the scientists as well, but the research experience in general can always be improved, right?

So if you have three wishes to improve your research experience, what would you ask for? And I’m not promising anything here. Oh, I wish you could. But anyways, um, so one thing, especially since I am a computational chemist, a lot of things I learned was self taught. So I wish I could just reverse time and teach myself more computer science because especially a lot of Like science nowadays is, uh, kind of turning towards more data focused, um, things, and [00:21:00] you have like machine learning, uh, you have just gigabytes of data and computations that people are doing.

So I wish I had, you know, learned a little bit more computer science, learned about software architecture, and also really learned about like. documentation and like, Oh man, there are so many times where I have lost track of data or lost track of my code. Like, what was I doing last week, and I just wish I had documented it so like really learning these kind of basic skills like it.

It seems like a given skill that anyone could like quickly pick up, but there are actually some best practices to doing these things. And I wish I had learned that a lot earlier so I wouldn’t be, you know, losing so much time and so much like brain power. My second wish is that I had wished that I sought out mentors outside of my research group early on, because, you know, when you are doing your PhD, you tend to focus on your own research, you pull up in your [00:22:00] office, you don’t talk to as many people, but it’s really good to get an outside perspective and, you know, especially get like mentorship from, um, Other leaders in your department or even outside of your department, um, and that would have made, um, my graduate school experience, uh, a lot easier, um, but it’s never too late.

So yes, and my last wish is not really for me, but it’s just kind of. For research in general, uh, research is pretty difficult, so it takes a lot of time and a lot of money and a lot of people. So, uh, funding for research, uh, as it stands right now isn’t really catching up to, like, inflation, um, and so it’s really hard to conduct good research if you’re worried about, like, are you going to get funding, uh, Is the department able to pay those people who are supporting your research fairly?

And like, if you don’t have funding as a PhD student, you oftentimes have to TA or like teach chemistry, and that cuts away from the time that you’re doing research. So if we [00:23:00] want to continue to be like on the pioneering edge of science, um, we really need, uh, like the, our governments, um, industry to really invest in what’s going on.

Um, so even if there’s no immediate benefits now, uh, fundamental research or just research in general can pay off into advancements like 5, 10, or 30 years down the line. Yeah, absolutely. All really valid wishes, I have to say, and I wish I could also, uh, turn back time and learn so many skills, so many of these things that no one talks about how to keep track of your data, how to keep track of your files, how to keep track of like the documentation.

The data hygiene. And, and also I think it’s very, very important. And the second one was, uh, seeking out mentors outside the, the outside your niche field. I think that’s also very important and that has helped me also immensely, but also I did not know that [00:24:00] it just happened. And then I’m like, Oh, actually, this is cool.

So definitely. And The third one as well. It’s difficult to be a researcher and when scientists are asking for It’s not for themselves. It’s for the research. And also the fundamental research is often like, Oh, what is it? Application, but you need fundamental research so that you can have a faster computer, In five years.

That is where it starts. You know about the Intel chips now, but scientists have been working on them since decades. So this is something very, very important, but yeah, I hope all three of your wishes do come through in some form or the other. I mean, the turning back time might not happen, but maybe you know, like tools that can make up for the time that I will spend and, um, Now that you know, seeking out mentors, you can always do that.

You can continue to do that [00:25:00] as well. And the third one, I think, I think when we have scientists like you who are aware of these issues, so to say, that can be, things that can be improved, it’s, I think the future of science is in good hands. Also fundamental science, fundamental research. So this is, Absolutely bang on.

And I wish I had that magic wand to grant all three of your wishes, but hey, we will make them happen. We are scientists. We make things happen. We don’t believe in magic just happening. So Amber, this has been wonderful to get to know you, get to know your research. But before I let you go and do some more computation and, uh, or create comics or with crystals and calculations, chemistry and all of that, I We mentioned several times Real Scientist Nano Twitter account, and that is the second part of this project.

So in addition to being a guest on our Under the Microscope podcast, you also get the keys to the Real Scientist Nano Twitter account for a week. So in that week, what can our followers [00:26:00] expect? There were more than 3, 000 followers that we have. No pressure, no pressure. I talk to 3, 000 people on a daily basis.

I will, you know, talk about myself a little bit about, you know, the research that’s going on, especially about crystal structures, since they’re kind of different from, you know, Uh, you know, molecular chemistry. I’ll talk a lot about the fundamental stuff, but I’ll try to break it down into really simple bits.

Uh, especially I have a couple comics that explain some of these bits, so you’ll get to see some of that. And then also, uh, one of my friends will be defending, uh, for her PhD soon, so I’ll also talk a little bit about the grad school experience, the things that I wish I knew coming in, and things that I learned throughout my whole time here.

Okay. Okay. So we joined the PhD ceremony as well. Do you also do the PhD hat? This is a tradition, at least in Germany, like the group mates or the colleagues, they make like a fun little sort of a PhD hat. And, uh, yeah. You get it like based on their experiences with the colleague [00:27:00] there based on like, if they like skating, then there would be tiny skateboards or something.

So I was working with Graphene. So for me, they made like a polymer, um, sort of a thick polymer sheet that could hold the hat. And I used to bike a lot. I used to bike to work every day. So they put a bike helmet. And then on top they put the, uh, hexagonal, uh, sheet and then they put it, uh, they, they layered it with gold.

I mean, golden plate, not real gold. Then I just added like fun pictures, bits and pieces here and there. So that’s usually the tradition. Do you have any such traditions? Uh, I know people do that for undergrad, but I’ve never heard of it for the PhD, but that’s such a cool idea. I know, I know. You should defend your PhD in Germany.

I’m telling you. You know, I’m just going to move there in the next, like, two months. Yeah, absolutely. Absolutely. No, this sounds good. And I’m also looking forward to, uh, not just participating or celebrating the PhD, the new doctor. On the block, but also the, the crystals, your work and your comics as well, [00:28:00] and everything else.

And we want pictures also. Okay. We want the pictures of the Christmas tree or the winter party celebrations. We want everything. Okay. Awesome. Excellent. Then thank you very much. Amber cannot wait to have you on real scientists. Nano. Thank you for taking the time speaking with me and we look forward to keeping in touch as well.

All right. Thank you so much. It was my pleasure.